(7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid

C14H20O4 — CID 118714906

IUPAC(7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCC[C@H](O)c1ccccc1CO
InChIInChI=1S/C14H20O4/c15-10-11-6-4-5-7-12(11)13(16)8-2-1-3-9-14(17)18/h4-7,13,15-16H,1-3,8-10H2,(H,17,18)/t13-/m0/s1
InChIKeyBCIBGFOIVNHXJK-ZDUSSCGKSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds8

About (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid

(7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid (PubChem CID 118714906) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name(7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid
PubChem CID118714906
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCC[C@H](O)c1ccccc1CO
InChIInChI=1S/C14H20O4/c15-10-11-6-4-5-7-12(11)13(16)8-2-1-3-9-14(17)18/h4-7,13,15-16H,1-3,8-10H2,(H,17,18)/t13-/m0/s1
InChIKeyBCIBGFOIVNHXJK-ZDUSSCGKSA-N
XLogP2.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
(-)-Mandelic acid
CID 11914
2-(Hydroxymethyl)benzoic acid
CID 11920
rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
CID 68776
2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
CID 45117195
(+-)-Methyl mandelate
CID 78066
Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
2,3-Dihydroxy-3-phenylpropanoic acid
CID 265740
Fenpyroximate M-15
CID 18334393
Fenazaquin metabolite NN2
CID 66588956
4-(Hydroxymethyl)phenylacetic acid
CID 3283498

Frequently Asked Questions

What is the IUPAC name of (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid?
The IUPAC name of (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid (CID 118714906) is (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid.
What is the SMILES notation for (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid?
The canonical SMILES for (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid is O=C(O)CCCCC[C@H](O)c1ccccc1CO.
What is the InChIKey of (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid?
The InChIKey is BCIBGFOIVNHXJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20O4/c15-10-11-6-4-5-7-12(11)13(16)8-2-1-3-9-14(17)18/h4-7,13,15-16H,1-3,8-10H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid?
(7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-7-[2-(hydroxymethyl)phenyl]heptanoic acid is sourced from PubChem (CID 118714906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).