(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid

C14H20O3 — CID 67428563

IUPAC(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid
SMILESCCCC[C@H](c1cccc(O)c1)C(C)C(=O)O
InChIInChI=1S/C14H20O3/c1-3-4-8-13(10(2)14(16)17)11-6-5-7-12(15)9-11/h5-7,9-10,13,15H,3-4,8H2,1-2H3,(H,16,17)/t10?,13-/m0/s1
InChIKeyYENOXFRZSPYXNK-HQVZTVAUSA-N
MW236.31 g/mol
LogP3.39
Rot. Bonds6

About (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid

(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid (PubChem CID 67428563) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid
PubChem CID67428563
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid
SMILESCCCC[C@H](c1cccc(O)c1)C(C)C(=O)O
InChIInChI=1S/C14H20O3/c1-3-4-8-13(10(2)14(16)17)11-6-5-7-12(15)9-11/h5-7,9-10,13,15H,3-4,8H2,1-2H3,(H,16,17)/t10?,13-/m0/s1
InChIKeyYENOXFRZSPYXNK-HQVZTVAUSA-N
XLogP3.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 77290397
(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid
CID 67429644
3-octan-4-ylphenol
CID 54137408
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
CID 71083668
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
benzene-1,3-diol;bis(2-heptylpropanedioic acid)
CID 70630112
3-pentadecan-2-ylphenol
CID 57199867
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
3-[1-(1-phenylpentylamino)ethyl]phenol
CID 43791599
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
3-(1-fluorooctan-4-yl)phenol
CID 145284154

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid?
The IUPAC name of (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid (CID 67428563) is (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid.
What is the SMILES notation for (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid?
The canonical SMILES for (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid is CCCC[C@H](c1cccc(O)c1)C(C)C(=O)O.
What is the InChIKey of (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid?
The InChIKey is YENOXFRZSPYXNK-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-8-13(10(2)14(16)17)11-6-5-7-12(15)9-11/h5-7,9-10,13,15H,3-4,8H2,1-2H3,(H,16,17)/t10?,13-/m0/s1.
What are the key properties of (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid?
(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid is sourced from PubChem (CID 67428563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).