(3S,4S)-3-hydroxy-4-methyldecanoic acid

C11H22O3 — CID 70679119

IUPAC(3S,4S)-3-hydroxy-4-methyldecanoic acid
SMILESCCCCCC[C@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C11H22O3/c1-3-4-5-6-7-9(2)10(12)8-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyMQCYTQLWRHLCHW-UWVGGRQHSA-N
MW202.29 g/mol
LogP2.43
Rot. Bonds8

About (3S,4S)-3-hydroxy-4-methyldecanoic acid

(3S,4S)-3-hydroxy-4-methyldecanoic acid (PubChem CID 70679119) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-methyldecanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-methyldecanoic acid
PubChem CID70679119
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name(3S,4S)-3-hydroxy-4-methyldecanoic acid
SMILESCCCCCC[C@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C11H22O3/c1-3-4-5-6-7-9(2)10(12)8-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyMQCYTQLWRHLCHW-UWVGGRQHSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-hydroxytetradecanoic acid
CID 5288266
(+-)-3-Hydroxydodecanoic acid
CID 94216
(3S)-3-hydroxyoctanoic acid
CID 11367166
alpha-Ethyl-1-hydroxycyclohexaneacetic acid
CID 72065
3-Hydroxydecanoic acid
CID 26612
(+-)-3-Hydroxytetradecanoic acid
CID 16064
3-Hydroxydecanoic acid, (3S)-
CID 5312799
3-(Hydroxymethyl)-2-octanone
CID 62148
3-hydroxydecanoic acid, (3R)-
CID 5312798
3-Hydroxyoctanoic acid
CID 26613
(3R)-3-Hydroxydodecanoic acid
CID 5312804
(R)-3-Hydroxyoctanoic acid
CID 5312861

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-methyldecanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-4-methyldecanoic acid (CID 70679119) is (3S,4S)-3-hydroxy-4-methyldecanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-methyldecanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-4-methyldecanoic acid is CCCCCC[C@H](C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-3-hydroxy-4-methyldecanoic acid?
The InChIKey is MQCYTQLWRHLCHW-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-4-5-6-7-9(2)10(12)8-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-methyldecanoic acid?
(3S,4S)-3-hydroxy-4-methyldecanoic acid has a molecular weight of 202.29 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-methyldecanoic acid is sourced from PubChem (CID 70679119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).