(4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate

C20H30O3 — CID 592383

IUPAC(4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OCCC)cc2)CC1
InChIInChI=1S/C20H30O3/c1-3-5-6-16-7-9-17(10-8-16)20(21)23-19-13-11-18(12-14-19)22-15-4-2/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyYWSWGILPMXOBMK-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.38
Rot. Bonds8

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

(4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate (PubChem CID 592383) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate
PubChem CID592383
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OCCC)cc2)CC1
InChIInChI=1S/C20H30O3/c1-3-5-6-16-7-9-17(10-8-16)20(21)23-19-13-11-18(12-14-19)22-15-4-2/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyYWSWGILPMXOBMK-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.38
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-propoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate (CID 592383) is (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(OCCC)cc2)CC1.
What is the InChIKey of (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is YWSWGILPMXOBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-3-5-6-16-7-9-17(10-8-16)20(21)23-19-13-11-18(12-14-19)22-15-4-2/h11-14,16-17H,3-10,15H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate?
(4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 592383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).