[4-(4-ethylcyclohexyl)phenyl] butanoate

C18H26O2 — CID 172759625

IUPAC[4-(4-ethylcyclohexyl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C2CCC(CC)CC2)cc1
InChIInChI=1S/C18H26O2/c1-3-5-18(19)20-17-12-10-16(11-13-17)15-8-6-14(4-2)7-9-15/h10-15H,3-9H2,1-2H3
InChIKeyLMRWRQGKTZJCBJ-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.08
Rot. Bonds5

About [4-(4-ethylcyclohexyl)phenyl] butanoate

[4-(4-ethylcyclohexyl)phenyl] butanoate (PubChem CID 172759625) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [4-(4-ethylcyclohexyl)phenyl] butanoate.

Molecular Properties

Compound Name[4-(4-ethylcyclohexyl)phenyl] butanoate
PubChem CID172759625
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[4-(4-ethylcyclohexyl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C2CCC(CC)CC2)cc1
InChIInChI=1S/C18H26O2/c1-3-5-18(19)20-17-12-10-16(11-13-17)15-8-6-14(4-2)7-9-15/h10-15H,3-9H2,1-2H3
InChIKeyLMRWRQGKTZJCBJ-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylcyclohexyl)phenyl] butanoate
CID 163951339
[6-(4-ethylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500683
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
N-[4-(4-ethylcyclohexyl)phenyl]butanamide
CID 134294175
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate
CID 20539135
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate
CID 102373288
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylcyclohexyl)phenyl] butanoate?
The IUPAC name of [4-(4-ethylcyclohexyl)phenyl] butanoate (CID 172759625) is [4-(4-ethylcyclohexyl)phenyl] butanoate.
What is the SMILES notation for [4-(4-ethylcyclohexyl)phenyl] butanoate?
The canonical SMILES for [4-(4-ethylcyclohexyl)phenyl] butanoate is CCCC(=O)Oc1ccc(C2CCC(CC)CC2)cc1.
What is the InChIKey of [4-(4-ethylcyclohexyl)phenyl] butanoate?
The InChIKey is LMRWRQGKTZJCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-5-18(19)20-17-12-10-16(11-13-17)15-8-6-14(4-2)7-9-15/h10-15H,3-9H2,1-2H3.
What are the key properties of [4-(4-ethylcyclohexyl)phenyl] butanoate?
[4-(4-ethylcyclohexyl)phenyl] butanoate has a molecular weight of 274.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylcyclohexyl)phenyl] butanoate is sourced from PubChem (CID 172759625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).