2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid

C19H26O4 — CID 51428920

IUPAC2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid
SMILESCCCC1CCC([C@@H](C)OC(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H26O4/c1-3-6-14-9-11-15(12-10-14)13(2)23-19(22)17-8-5-4-7-16(17)18(20)21/h4-5,7-8,13-15H,3,6,9-12H2,1-2H3,(H,20,21)/t13-,14?,15?/m1/s1
InChIKeyDJWMRDVVCAVYOT-WLYUNCDWSA-N
MW318.41 g/mol
LogP4.54
Rot. Bonds6

About 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid

2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid (PubChem CID 51428920) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid
PubChem CID51428920
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid
SMILESCCCC1CCC([C@@H](C)OC(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H26O4/c1-3-6-14-9-11-15(12-10-14)13(2)23-19(22)17-8-5-4-7-16(17)18(20)21/h4-5,7-8,13-15H,3,6,9-12H2,1-2H3,(H,20,21)/t13-,14?,15?/m1/s1
InChIKeyDJWMRDVVCAVYOT-WLYUNCDWSA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid
CID 7311848
2-[2-(1-cyclopropylethoxycarbonyl)anilino]acetic acid
CID 23345959
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-[(1R)-1-(4-propylphenyl)ethoxy]carbonylbenzoic acid
CID 7472006
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid
CID 19431190
bis[1-(4-butylcyclohexyl)ethyl] carbonate
CID 141418629
2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid
CID 154394626

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid?
The IUPAC name of 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid (CID 51428920) is 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid is CCCC1CCC([C@@H](C)OC(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid?
The InChIKey is DJWMRDVVCAVYOT-WLYUNCDWSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-6-14-9-11-15(12-10-14)13(2)23-19(22)17-8-5-4-7-16(17)18(20)21/h4-5,7-8,13-15H,3,6,9-12H2,1-2H3,(H,20,21)/t13-,14?,15?/m1/s1.
What are the key properties of 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid?
2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid is sourced from PubChem (CID 51428920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).