(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid

C19H30O3 — CID 67274082

IUPAC(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
SMILESCCCCC[C@H](OCc1ccccc1)[C@H](CCCC)C(=O)O
InChIInChI=1S/C19H30O3/c1-3-5-8-14-18(17(19(20)21)13-6-4-2)22-15-16-11-9-7-10-12-16/h7,9-12,17-18H,3-6,8,13-15H2,1-2H3,(H,20,21)/t17-,18-/m0/s1
InChIKeyCQQYAOMGIBPKFY-ROUUACIJSA-N
MW306.45 g/mol
LogP5.04
Rot. Bonds12

About (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid

(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid (PubChem CID 67274082) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
PubChem CID67274082
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
SMILESCCCCC[C@H](OCc1ccccc1)[C@H](CCCC)C(=O)O
InChIInChI=1S/C19H30O3/c1-3-5-8-14-18(17(19(20)21)13-6-4-2)22-15-16-11-9-7-10-12-16/h7,9-12,17-18H,3-6,8,13-15H2,1-2H3,(H,20,21)/t17-,18-/m0/s1
InChIKeyCQQYAOMGIBPKFY-ROUUACIJSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
5-hydroxy-2-phenylmethoxyoctadecanoic acid
CID 101300015
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
1-phenylmethoxydecan-1-ol
CID 152749890

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid?
The IUPAC name of (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid (CID 67274082) is (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid.
What is the SMILES notation for (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid?
The canonical SMILES for (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid is CCCCC[C@H](OCc1ccccc1)[C@H](CCCC)C(=O)O.
What is the InChIKey of (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid?
The InChIKey is CQQYAOMGIBPKFY-ROUUACIJSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-5-8-14-18(17(19(20)21)13-6-4-2)22-15-16-11-9-7-10-12-16/h7,9-12,17-18H,3-6,8,13-15H2,1-2H3,(H,20,21)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid?
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid is sourced from PubChem (CID 67274082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).