[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate

C25H32O2 — CID 20539097

IUPAC[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C3CCC(CCC(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H32O2/c1-18(2)4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)27-19(3)26/h10-18,20-21H,4-9H2,1-3H3
InChIKeyJMEIJQXGMVMCSP-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.99
Rot. Bonds6

About [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate

[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate (PubChem CID 20539097) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate
PubChem CID20539097
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C3CCC(CCC(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H32O2/c1-18(2)4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)27-19(3)26/h10-18,20-21H,4-9H2,1-3H3
InChIKeyJMEIJQXGMVMCSP-UHFFFAOYSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.99
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-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
1-ethoxy-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539326
1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702461
ethane;[4-(3-methylbutyl)cyclohexyl]benzene
CID 163392259
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539170
[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate
CID 20539135
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(4-ethylcyclohexyl)phenyl] butanoate
CID 172759625
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539361
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate (CID 20539097) is [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C3CCC(CCC(C)C)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate?
The InChIKey is JMEIJQXGMVMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-18(2)4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)27-19(3)26/h10-18,20-21H,4-9H2,1-3H3.
What are the key properties of [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate?
[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate has a molecular weight of 364.53 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate is sourced from PubChem (CID 20539097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).