2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid

C20H28O4 — CID 7311848

IUPAC2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid
SMILESCCCCC1CCC([C@H](C)OC(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H28O4/c1-3-4-7-15-10-12-16(13-11-15)14(2)24-20(23)18-9-6-5-8-17(18)19(21)22/h5-6,8-9,14-16H,3-4,7,10-13H2,1-2H3,(H,21,22)/t14-,15?,16?/m0/s1
InChIKeyPVGZFRRNZJEOQV-FHERZECASA-N
MW332.44 g/mol
LogP4.93
Rot. Bonds7

About 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid

2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid (PubChem CID 7311848) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid
PubChem CID7311848
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid
SMILESCCCCC1CCC([C@H](C)OC(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H28O4/c1-3-4-7-15-10-12-16(13-11-15)14(2)24-20(23)18-9-6-5-8-17(18)19(21)22/h5-6,8-9,14-16H,3-4,7,10-13H2,1-2H3,(H,21,22)/t14-,15?,16?/m0/s1
InChIKeyPVGZFRRNZJEOQV-FHERZECASA-N
XLogP4.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid
CID 51428920
bis[1-(4-butylcyclohexyl)ethyl] carbonate
CID 141418629
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
2-[2-(1-cyclopropylethoxycarbonyl)anilino]acetic acid
CID 23345959
2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid
CID 154394626
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
butylcyclobutane;1-(2-hydroxyphenyl)ethanone
CID 67882317

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid?
The IUPAC name of 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid (CID 7311848) is 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid is CCCCC1CCC([C@H](C)OC(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid?
The InChIKey is PVGZFRRNZJEOQV-FHERZECASA-N. The full InChI is InChI=1S/C20H28O4/c1-3-4-7-15-10-12-16(13-11-15)14(2)24-20(23)18-9-6-5-8-17(18)19(21)22/h5-6,8-9,14-16H,3-4,7,10-13H2,1-2H3,(H,21,22)/t14-,15?,16?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid?
2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid has a molecular weight of 332.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid is sourced from PubChem (CID 7311848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).