2-[(1S)-1-acetyloxypentyl]benzoic acid

C14H18O4 — CID 71606428

IUPAC2-[(1S)-1-acetyloxypentyl]benzoic acid
SMILESCCCC[C@H](OC(C)=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O4/c1-3-4-9-13(18-10(2)15)11-7-5-6-8-12(11)14(16)17/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyWOLLRQSMWVBXJO-ZDUSSCGKSA-N
MW250.29 g/mol
LogP3.18
Rot. Bonds6

About 2-[(1S)-1-acetyloxypentyl]benzoic acid

2-[(1S)-1-acetyloxypentyl]benzoic acid (PubChem CID 71606428) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[(1S)-1-acetyloxypentyl]benzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-acetyloxypentyl]benzoic acid
PubChem CID71606428
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[(1S)-1-acetyloxypentyl]benzoic acid
SMILESCCCC[C@H](OC(C)=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O4/c1-3-4-9-13(18-10(2)15)11-7-5-6-8-12(11)14(16)17/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyWOLLRQSMWVBXJO-ZDUSSCGKSA-N
XLogP3.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-phenylpentyl] acetate
CID 12651064
1-(2-chlorophenyl)pentyl acetate
CID 141200843
2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid
CID 71606430
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
CID 154081112
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
(1-anilino-1-oxohexan-2-yl) acetate
CID 134107020
2-(1-carboxybutyl)benzoic acid
CID 51041232
2-(1-phenylbutyl)benzoic acid
CID 118163861
decane;phthalic acid
CID 158763790
1-(6-bromo-2-pyridinyl)pentyl acetate
CID 87735543

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-acetyloxypentyl]benzoic acid?
The IUPAC name of 2-[(1S)-1-acetyloxypentyl]benzoic acid (CID 71606428) is 2-[(1S)-1-acetyloxypentyl]benzoic acid.
What is the SMILES notation for 2-[(1S)-1-acetyloxypentyl]benzoic acid?
The canonical SMILES for 2-[(1S)-1-acetyloxypentyl]benzoic acid is CCCC[C@H](OC(C)=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1S)-1-acetyloxypentyl]benzoic acid?
The InChIKey is WOLLRQSMWVBXJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-9-13(18-10(2)15)11-7-5-6-8-12(11)14(16)17/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-acetyloxypentyl]benzoic acid?
2-[(1S)-1-acetyloxypentyl]benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-acetyloxypentyl]benzoic acid is sourced from PubChem (CID 71606428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).