(4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate

C19H28O3 — CID 23391221

IUPAC(4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)Oc2ccc(CC)cc2)CC1
InChIInChI=1S/C19H28O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h6-7,10-11,16-17H,3-5,8-9,12-14H2,1-2H3
InChIKeyPRJHRSBEEFKAMW-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.53
Rot. Bonds7

About (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate

(4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate (PubChem CID 23391221) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate
PubChem CID23391221
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)Oc2ccc(CC)cc2)CC1
InChIInChI=1S/C19H28O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h6-7,10-11,16-17H,3-5,8-9,12-14H2,1-2H3
InChIKeyPRJHRSBEEFKAMW-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate?
The IUPAC name of (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate (CID 23391221) is (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate?
The canonical SMILES for (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate is CCCCOC1CCC(C(=O)Oc2ccc(CC)cc2)CC1.
What is the InChIKey of (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate?
The InChIKey is PRJHRSBEEFKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h6-7,10-11,16-17H,3-5,8-9,12-14H2,1-2H3.
What are the key properties of (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate?
(4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-butoxycyclohexane-1-carboxylate is sourced from PubChem (CID 23391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).