[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate

C27H42O2 — CID 54119401

IUPAC[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(OC(C)=O)cc3)CC2)CC1
InChIInChI=1S/C27H42O2/c1-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)29-21(2)28/h13-14,19-20,22-23,25-26H,3-12,15-18H2,1-2H3
InChIKeyNMOUJRVSEAFSLY-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.74
Rot. Bonds9

About [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate

[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate (PubChem CID 54119401) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
PubChem CID54119401
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(OC(C)=O)cc3)CC2)CC1
InChIInChI=1S/C27H42O2/c1-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)29-21(2)28/h13-14,19-20,22-23,25-26H,3-12,15-18H2,1-2H3
InChIKeyNMOUJRVSEAFSLY-UHFFFAOYSA-N
XLogP7.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
(4-decylphenyl) acetate
CID 57064765
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
CID 142282233
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate?
The IUPAC name of [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate (CID 54119401) is [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate?
The canonical SMILES for [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate is CCCCCC1CCC(C2CCC(CCc3ccc(OC(C)=O)cc3)CC2)CC1.
What is the InChIKey of [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate?
The InChIKey is NMOUJRVSEAFSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)29-21(2)28/h13-14,19-20,22-23,25-26H,3-12,15-18H2,1-2H3.
What are the key properties of [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate?
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate has a molecular weight of 398.63 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate is sourced from PubChem (CID 54119401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).