4-cyclohexylbutyl 4-propylbenzoate

C20H30O2 — CID 171776256

IUPAC4-cyclohexylbutyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCCCCC2CCCCC2)cc1
InChIInChI=1S/C20H30O2/c1-2-8-17-12-14-19(15-13-17)20(21)22-16-7-6-11-18-9-4-3-5-10-18/h12-15,18H,2-11,16H2,1H3
InChIKeyBDINNJFEFQGUAY-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.55
Rot. Bonds8

About 4-cyclohexylbutyl 4-propylbenzoate

4-cyclohexylbutyl 4-propylbenzoate (PubChem CID 171776256) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-cyclohexylbutyl 4-propylbenzoate.

Molecular Properties

Compound Name4-cyclohexylbutyl 4-propylbenzoate
PubChem CID171776256
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4-cyclohexylbutyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCCCCC2CCCCC2)cc1
InChIInChI=1S/C20H30O2/c1-2-8-17-12-14-19(15-13-17)20(21)22-16-7-6-11-18-9-4-3-5-10-18/h12-15,18H,2-11,16H2,1H3
InChIKeyBDINNJFEFQGUAY-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211
propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 18604103
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
CID 23393558

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutyl 4-propylbenzoate?
The IUPAC name of 4-cyclohexylbutyl 4-propylbenzoate (CID 171776256) is 4-cyclohexylbutyl 4-propylbenzoate.
What is the SMILES notation for 4-cyclohexylbutyl 4-propylbenzoate?
The canonical SMILES for 4-cyclohexylbutyl 4-propylbenzoate is CCCc1ccc(C(=O)OCCCCC2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexylbutyl 4-propylbenzoate?
The InChIKey is BDINNJFEFQGUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-2-8-17-12-14-19(15-13-17)20(21)22-16-7-6-11-18-9-4-3-5-10-18/h12-15,18H,2-11,16H2,1H3.
What are the key properties of 4-cyclohexylbutyl 4-propylbenzoate?
4-cyclohexylbutyl 4-propylbenzoate has a molecular weight of 302.46 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutyl 4-propylbenzoate is sourced from PubChem (CID 171776256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).