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

C9H18O3 — CID 70788967

IUPAC(3S,4S)-3-hydroxy-4-methyloctanoic acid
SMILESCCCC[C@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C9H18O3/c1-3-4-5-7(2)8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyGUXUIBFKSWOPEY-YUMQZZPRSA-N
MW174.24 g/mol
LogP1.65
Rot. Bonds6

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

(3S,4S)-3-hydroxy-4-methyloctanoic acid (PubChem CID 70788967) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-methyloctanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-methyloctanoic acid
PubChem CID70788967
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(3S,4S)-3-hydroxy-4-methyloctanoic acid
SMILESCCCC[C@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C9H18O3/c1-3-4-5-7(2)8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyGUXUIBFKSWOPEY-YUMQZZPRSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;(3R,4S)-3-hydroxy-4-methyloctanoic acid
CID 142967684
3-hydroxy-4-methylnonanoic acid
CID 118395332
4-hydroxy-3-methyloctanoic acid
CID 19371970
3,4-dihydroxypentadecanoic acid
CID 22348655
1-fluoro-3-methylheptan-2-ol
CID 122599053
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
CID 21335513
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
4,5-dimethyl-3-(propanoylamino)nonanoic acid
CID 11379869
4-chloro-3-hydroxydecanoic acid
CID 88665984
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
4-bromo-3-hydroxydodecanoic acid
CID 88665976
3-methyloctanoic acid
CID 5312327

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-methyloctanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-4-methyloctanoic acid (CID 70788967) is (3S,4S)-3-hydroxy-4-methyloctanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-methyloctanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-4-methyloctanoic acid is CCCC[C@H](C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-3-hydroxy-4-methyloctanoic acid?
The InChIKey is GUXUIBFKSWOPEY-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-4-5-7(2)8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-methyloctanoic acid?
(3S,4S)-3-hydroxy-4-methyloctanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.65, 6 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-methyloctanoic acid is sourced from PubChem (CID 70788967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).