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

C53H90O6 — CID 88986132

IUPAC1-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
SMILESC=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)/C=C/C(=O)OCCCCCCCC3C(CCCCCCCC)CCC(CCCCCC)C3CCCCCC)CC21
InChIInChI=1S/C53H90O6/c1-6-9-12-15-17-21-26-43-30-29-42(25-20-13-10-7-2)46(27-22-14-11-8-3)47(43)28-23-18-16-19-24-33-57-51(54)31-32-52(55)58-38-41-34-48-44-36-45(39-59-53(56)40(4)5)49(37-44)50(48)35-41/h31-32,41-50H,4,6-30,33-39H2,1-3,5H3/b32-31+
InChIKeyCCWYWIAPTJMULO-QNEJGDQOSA-N
MW823.30 g/mol
LogP14.34
Rot. Bonds32

About 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

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 (PubChem CID 88986132) has the molecular formula C53H90O6 and a molecular weight of 823.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID88986132
Molecular FormulaC53H90O6
Molecular Weight823.30 g/mol
Exact Mass822.67
IUPAC Name1-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
SMILESC=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)/C=C/C(=O)OCCCCCCCC3C(CCCCCCCC)CCC(CCCCCC)C3CCCCCC)CC21
InChIInChI=1S/C53H90O6/c1-6-9-12-15-17-21-26-43-30-29-42(25-20-13-10-7-2)46(27-22-14-11-8-3)47(43)28-23-18-16-19-24-33-57-51(54)31-32-52(55)58-38-41-34-48-44-36-45(39-59-53(56)40(4)5)49(37-44)50(48)35-41/h31-32,41-50H,4,6-30,33-39H2,1-3,5H3/b32-31+
InChIKeyCCWYWIAPTJMULO-QNEJGDQOSA-N
XLogP14.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.30
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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
[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
[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
CID 139788272
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate;[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 162064612
4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
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-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate
CID 91700643
diheptyl but-2-enedioate;ethene
CID 173308008
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)/C=C/C(=O)OCCCCCCCC3C(CCCCCCCC)CCC(CCCCCC)C3CCCCCC)CC21.
What is the InChIKey of 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?
The InChIKey is CCWYWIAPTJMULO-QNEJGDQOSA-N. The full InChI is InChI=1S/C53H90O6/c1-6-9-12-15-17-21-26-43-30-29-42(25-20-13-10-7-2)46(27-22-14-11-8-3)47(43)28-23-18-16-19-24-33-57-51(54)31-32-52(55)58-38-41-34-48-44-36-45(39-59-53(56)40(4)5)49(37-44)50(48)35-41/h31-32,41-50H,4,6-30,33-39H2,1-3,5H3/b32-31+.
What are the key properties of 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?
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 has a molecular weight of 823.30 g/mol, XLogP of 14.34, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88986132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).