3-cyclohexyl-5-ethyl-4-methoxybenzoic acid

C16H22O3 — CID 21199331

IUPAC3-cyclohexyl-5-ethyl-4-methoxybenzoic acid
SMILESCCc1cc(C(=O)O)cc(C2CCCCC2)c1OC
InChIInChI=1S/C16H22O3/c1-3-11-9-13(16(17)18)10-14(15(11)19-2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3,(H,17,18)
InChIKeyNWAFGCMOXQGCBD-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.00
Rot. Bonds4

About 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid

3-cyclohexyl-5-ethyl-4-methoxybenzoic acid (PubChem CID 21199331) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-cyclohexyl-5-ethyl-4-methoxybenzoic acid
PubChem CID21199331
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-cyclohexyl-5-ethyl-4-methoxybenzoic acid
SMILESCCc1cc(C(=O)O)cc(C2CCCCC2)c1OC
InChIInChI=1S/C16H22O3/c1-3-11-9-13(16(17)18)10-14(15(11)19-2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3,(H,17,18)
InChIKeyNWAFGCMOXQGCBD-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
1-cyclohexyl-3-ethyl-2-methoxybenzene
CID 70191110
4-cyclohexyl-3,5-dimethoxybenzoic acid
CID 170351500
4-cyclohexyl-3-ethoxybenzoic acid
CID 163304407
3-tert-butyl-5-cyclohexyl-4-hydroxybenzoic acid
CID 21199340
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
3-amino-1-(3-chloro-5-cyclopentyl-4-methoxyphenyl)propan-1-one
CID 117452638
6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid
CID 175244417
3-cyclohexyl-4-hydroxybenzoic acid
CID 19884474
3-tert-butyl-5-cyclopentyl-4-hydroxybenzoic acid
CID 3022312
4-(5-chloro-3-ethyl-2-methoxyphenyl)piperidine
CID 117387972
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid?
The IUPAC name of 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid (CID 21199331) is 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid?
The canonical SMILES for 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid is CCc1cc(C(=O)O)cc(C2CCCCC2)c1OC.
What is the InChIKey of 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid?
The InChIKey is NWAFGCMOXQGCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-11-9-13(16(17)18)10-14(15(11)19-2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid?
3-cyclohexyl-5-ethyl-4-methoxybenzoic acid has a molecular weight of 262.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-ethyl-4-methoxybenzoic acid is sourced from PubChem (CID 21199331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).