(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate

C19H28O3 — CID 54203022

IUPAC(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
SMILESCCCCC1(C(=O)Oc2ccc(OCC)cc2)CCCCC1
InChIInChI=1S/C19H28O3/c1-3-5-13-19(14-7-6-8-15-19)18(20)22-17-11-9-16(10-12-17)21-4-2/h9-12H,3-8,13-15H2,1-2H3
InChIKeyPQOOOMFZQCBCSK-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.13
Rot. Bonds7

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

(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate (PubChem CID 54203022) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
PubChem CID54203022
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
SMILESCCCCC1(C(=O)Oc2ccc(OCC)cc2)CCCCC1
InChIInChI=1S/C19H28O3/c1-3-5-13-19(14-7-6-8-15-19)18(20)22-17-11-9-16(10-12-17)21-4-2/h9-12H,3-8,13-15H2,1-2H3
InChIKeyPQOOOMFZQCBCSK-UHFFFAOYSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate
CID 139769415
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
1-(4-ethoxyphenoxy)cyclohexane-1-carboxylic acid
CID 82133597
1-[2-(4-ethoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 58304082
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 54754304
bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate
CID 102384297
methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 70331820
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
N-(4-butoxyphenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100730341

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate (CID 54203022) is (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate is CCCCC1(C(=O)Oc2ccc(OCC)cc2)CCCCC1.
What is the InChIKey of (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate?
The InChIKey is PQOOOMFZQCBCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-13-19(14-7-6-8-15-19)18(20)22-17-11-9-16(10-12-17)21-4-2/h9-12H,3-8,13-15H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate?
(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 54203022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).