[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate

C38H58O8 — CID 89075363

IUPAC[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OC1(C#CC2(OC(=O)CCCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1
InChIInChI=1S/C38H58O8/c1-5-15-31-19-23-37(24-20-31,45-35(41)17-11-9-13-29-43-33(39)7-3)27-28-38(25-21-32(16-6-2)22-26-38)46-36(42)18-12-10-14-30-44-34(40)8-4/h7-8,31-32H,3-6,9-26,29-30H2,1-2H3
InChIKeyOCBGLCCDOFEZEN-UHFFFAOYSA-N
MW642.87 g/mol
LogP8.11
Rot. Bonds20

About [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate

[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 89075363) has the molecular formula C38H58O8 and a molecular weight of 642.87 g/mol. Its IUPAC name is [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate
PubChem CID89075363
Molecular FormulaC38H58O8
Molecular Weight642.87 g/mol
Exact Mass642.41
IUPAC Name[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OC1(C#CC2(OC(=O)CCCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1
InChIInChI=1S/C38H58O8/c1-5-15-31-19-23-37(24-20-31,45-35(41)17-11-9-13-29-43-33(39)7-3)27-28-38(25-21-32(16-6-2)22-26-38)46-36(42)18-12-10-14-30-44-34(40)8-4/h7-8,31-32H,3-6,9-26,29-30H2,1-2H3
InChIKeyOCBGLCCDOFEZEN-UHFFFAOYSA-N
XLogP8.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate
CID 89233543
3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate
CID 59309314
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate
CID 129190096
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
2-[4-butyl-1-(2-prop-2-enoyloxyethyl)cyclohexyl]ethyl prop-2-enoate
CID 129143051
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
2-[1-(2-prop-2-enoxyethyl)-4-propylcyclohexyl]ethyl prop-2-enoate
CID 146666204
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate
CID 20721763
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate (CID 89075363) is [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OC1(C#CC2(OC(=O)CCCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1.
What is the InChIKey of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is OCBGLCCDOFEZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O8/c1-5-15-31-19-23-37(24-20-31,45-35(41)17-11-9-13-29-43-33(39)7-3)27-28-38(25-21-32(16-6-2)22-26-38)46-36(42)18-12-10-14-30-44-34(40)8-4/h7-8,31-32H,3-6,9-26,29-30H2,1-2H3.
What are the key properties of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate?
[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 642.87 g/mol, XLogP of 8.11, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 89075363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).