3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate

C28H40O3 — CID 67825622

IUPAC3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
SMILESCCCC#CC(=O)C(C)OC(=O)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C28H40O3/c1-4-6-8-9-11-12-23-14-16-24(17-15-23)25-18-20-26(21-19-25)28(30)31-22(3)27(29)13-10-7-5-2/h18-24H,4-9,11-12,14-17H2,1-3H3
InChIKeyYEAGZELQTGKKOT-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.24
Rot. Bonds11

About 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate

3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate (PubChem CID 67825622) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate.

Molecular Properties

Compound Name3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
PubChem CID67825622
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
SMILESCCCC#CC(=O)C(C)OC(=O)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C28H40O3/c1-4-6-8-9-11-12-23-14-16-24(17-15-23)25-18-20-26(21-19-25)28(30)31-22(3)27(29)13-10-7-5-2/h18-24H,4-9,11-12,14-17H2,1-3H3
InChIKeyYEAGZELQTGKKOT-UHFFFAOYSA-N
XLogP7.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
CID 19810146
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
CID 18641737
[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate
CID 40617742
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323

Frequently Asked Questions

What is the IUPAC name of 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate?
The IUPAC name of 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate (CID 67825622) is 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate.
What is the SMILES notation for 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate?
The canonical SMILES for 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate is CCCC#CC(=O)C(C)OC(=O)c1ccc(C2CCC(CCCCCCC)CC2)cc1.
What is the InChIKey of 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate?
The InChIKey is YEAGZELQTGKKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-4-6-8-9-11-12-23-14-16-24(17-15-23)25-18-20-26(21-19-25)28(30)31-22(3)27(29)13-10-7-5-2/h18-24H,4-9,11-12,14-17H2,1-3H3.
What are the key properties of 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate?
3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate has a molecular weight of 424.63 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate is sourced from PubChem (CID 67825622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).