[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate

C68H112O5 — CID 143155742

IUPAC[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate
SMILESC=CC(=O)CCC1CC2C3CC(COC(=O)CCCCCCC4C(CCCCCC)CCC(CCCCCCCC)C4CCCCCCC(=C)CCC4CC5CC4C4CC(COC(=O)C(=C)C)CC54)C(C3)C2C1
InChIInChI=1S/C68H112O5/c1-7-10-12-14-15-22-28-53-36-35-52(27-21-13-11-8-2)59(30-24-18-19-25-31-67(70)72-47-57-43-56-45-64(57)65-39-50(38-61(56)65)33-37-58(69)9-3)60(53)29-23-17-16-20-26-49(6)32-34-54-42-55-44-63(54)66-41-51(40-62(55)66)46-73-68(71)48(4)5/h9,50-57,59-66H,3-4,6-8,10-47H2,1-2,5H3
InChIKeyAKGKXPDRONQCFN-UHFFFAOYSA-N
MW1009.64 g/mol
LogP18.78
Rot. Bonds38

About [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate

[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate (PubChem CID 143155742) has the molecular formula C68H112O5 and a molecular weight of 1009.64 g/mol. Its IUPAC name is [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate.

Molecular Properties

Compound Name[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate
PubChem CID143155742
Molecular FormulaC68H112O5
Molecular Weight1009.64 g/mol
Exact Mass1008.85
IUPAC Name[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate
SMILESC=CC(=O)CCC1CC2C3CC(COC(=O)CCCCCCC4C(CCCCCC)CCC(CCCCCCCC)C4CCCCCCC(=C)CCC4CC5CC4C4CC(COC(=O)C(=C)C)CC54)C(C3)C2C1
InChIInChI=1S/C68H112O5/c1-7-10-12-14-15-22-28-53-36-35-52(27-21-13-11-8-2)59(30-24-18-19-25-31-67(70)72-47-57-43-56-45-64(57)65-39-50(38-61(56)65)33-37-58(69)9-3)60(53)29-23-17-16-20-26-49(6)32-34-54-42-55-44-63(54)66-41-51(40-62(55)66)46-73-68(71)48(4)5/h9,50-57,59-66H,3-4,6-8,10-47H2,1-2,5H3
InChIKeyAKGKXPDRONQCFN-UHFFFAOYSA-N
XLogP18.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.64
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate with MolForge

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Related Compounds

[(2R)-8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 9-[6-hexyl-3-octyl-2-[9-oxo-9-[[(2R)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 89314912
[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 58981315
1-O-[7-(2,3-dihexyl-6-octylcyclohexyl)heptyl] 4-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] (E)-but-2-enedioate
CID 88986132
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 54552642
1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate
CID 59821413
[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate
CID 59798465
[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
CID 139788272
3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid
CID 88986216
(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 163927106
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 159159682
[4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 3-[2-methylprop-2-enoyl-[1-[2-methylprop-2-enoyl-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]amino]propanoate
CID 58319772

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate?
The IUPAC name of [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate (CID 143155742) is [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate.
What is the SMILES notation for [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate?
The canonical SMILES for [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate is C=CC(=O)CCC1CC2C3CC(COC(=O)CCCCCCC4C(CCCCCC)CCC(CCCCCCCC)C4CCCCCCC(=C)CCC4CC5CC4C4CC(COC(=O)C(=C)C)CC54)C(C3)C2C1.
What is the InChIKey of [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate?
The InChIKey is AKGKXPDRONQCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H112O5/c1-7-10-12-14-15-22-28-53-36-35-52(27-21-13-11-8-2)59(30-24-18-19-25-31-67(70)72-47-57-43-56-45-64(57)65-39-50(38-61(56)65)33-37-58(69)9-3)60(53)29-23-17-16-20-26-49(6)32-34-54-42-55-44-63(54)66-41-51(40-62(55)66)46-73-68(71)48(4)5/h9,50-57,59-66H,3-4,6-8,10-47H2,1-2,5H3.
What are the key properties of [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate?
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate has a molecular weight of 1009.64 g/mol, XLogP of 18.78, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate is sourced from PubChem (CID 143155742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).