(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

C28H42O4 — CID 23334567

IUPAC(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(C)=O)cc3)CC2)CC1
InChIInChI=1S/C28H42O4/c1-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)28(30)32-27-19-17-26(18-20-27)31-21(2)29/h17-20,22-25H,3-16H2,1-2H3
InChIKeyNGZJHWHYJDRXNT-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.49
Rot. Bonds10

About (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23334567) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23334567
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(C)=O)cc3)CC2)CC1
InChIInChI=1S/C28H42O4/c1-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)28(30)32-27-19-17-26(18-20-27)31-21(2)29/h17-20,22-25H,3-16H2,1-2H3
InChIKeyNGZJHWHYJDRXNT-UHFFFAOYSA-N
XLogP7.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (CID 23334567) is (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(C)=O)cc3)CC2)CC1.
What is the InChIKey of (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is NGZJHWHYJDRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)28(30)32-27-19-17-26(18-20-27)31-21(2)29/h17-20,22-25H,3-16H2,1-2H3.
What are the key properties of (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 442.64 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23334567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).