(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid

C19H28O5 — CID 155930906

IUPAC(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid
SMILESCCCCCc1cccc(OC)c1C(=O)O[C@@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C19H28O5/c1-5-7-8-10-14-11-9-12-15(23-4)16(14)19(22)24-17(18(20)21)13(3)6-2/h9,11-13,17H,5-8,10H2,1-4H3,(H,20,21)/t13-,17+/m0/s1
InChIKeyAPZHHXVAVYGQDO-SUMWQHHRSA-N
MW336.43 g/mol
LogP4.08
Rot. Bonds10

About (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid

(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid (PubChem CID 155930906) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid
PubChem CID155930906
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid
SMILESCCCCCc1cccc(OC)c1C(=O)O[C@@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C19H28O5/c1-5-7-8-10-14-11-9-12-15(23-4)16(14)19(22)24-17(18(20)21)13(3)6-2/h9,11-13,17H,5-8,10H2,1-4H3,(H,20,21)/t13-,17+/m0/s1
InChIKeyAPZHHXVAVYGQDO-SUMWQHHRSA-N
XLogP4.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
2-decyl-6-methoxybenzoic acid
CID 20757679
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
2-heptadecyl-6-methoxyphenol
CID 10713705
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
1-methoxy-2-tetradecylbenzene
CID 69169530
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid
CID 67737510
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid (CID 155930906) is (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid is CCCCCc1cccc(OC)c1C(=O)O[C@@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid?
The InChIKey is APZHHXVAVYGQDO-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H28O5/c1-5-7-8-10-14-11-9-12-15(23-4)16(14)19(22)24-17(18(20)21)13(3)6-2/h9,11-13,17H,5-8,10H2,1-4H3,(H,20,21)/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid?
(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid has a molecular weight of 336.43 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid is sourced from PubChem (CID 155930906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).