(4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate

C18H26O3 — CID 580035

IUPAC(4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H26O3/c1-3-4-5-14-6-8-15(9-7-14)18(19)21-17-12-10-16(20-2)11-13-17/h10-15H,3-9H2,1-2H3
InChIKeySATRKQXJJHOCFK-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.60
Rot. Bonds6

About (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate

(4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate (PubChem CID 580035) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate
PubChem CID580035
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H26O3/c1-3-4-5-14-6-8-15(9-7-14)18(19)21-17-12-10-16(20-2)11-13-17/h10-15H,3-9H2,1-2H3
InChIKeySATRKQXJJHOCFK-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate (CID 580035) is (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(OC)cc2)CC1.
What is the InChIKey of (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is SATRKQXJJHOCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-4-5-14-6-8-15(9-7-14)18(19)21-17-12-10-16(20-2)11-13-17/h10-15H,3-9H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate?
(4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 580035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).