3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate

C27H38O3 — CID 67825599

IUPAC3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
SMILESCC#CC(=O)C(C)OC(=O)c1ccc(C2CCC(CCCCCCCC)CC2)cc1
InChIInChI=1S/C27H38O3/c1-4-6-7-8-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)27(29)30-21(3)26(28)11-5-2/h17-23H,4,6-10,12-16H2,1-3H3
InChIKeyZBJRQOIDZWAWEG-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.85
Rot. Bonds11

About 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate

3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate (PubChem CID 67825599) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate.

Molecular Properties

Compound Name3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
PubChem CID67825599
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
SMILESCC#CC(=O)C(C)OC(=O)c1ccc(C2CCC(CCCCCCCC)CC2)cc1
InChIInChI=1S/C27H38O3/c1-4-6-7-8-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)27(29)30-21(3)26(28)11-5-2/h17-23H,4,6-10,12-16H2,1-3H3
InChIKeyZBJRQOIDZWAWEG-UHFFFAOYSA-N
XLogP6.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.85
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-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
CID 67825622
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-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate?
The IUPAC name of 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate (CID 67825599) is 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate.
What is the SMILES notation for 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate?
The canonical SMILES for 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate is CC#CC(=O)C(C)OC(=O)c1ccc(C2CCC(CCCCCCCC)CC2)cc1.
What is the InChIKey of 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate?
The InChIKey is ZBJRQOIDZWAWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-4-6-7-8-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)27(29)30-21(3)26(28)11-5-2/h17-23H,4,6-10,12-16H2,1-3H3.
What are the key properties of 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate?
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate has a molecular weight of 410.60 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate is sourced from PubChem (CID 67825599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).