(3S,5R)-3,5-dimethyloctanoic acid

C10H20O2 — CID 175942531

IUPAC(3S,5R)-3,5-dimethyloctanoic acid
SMILESCCC[C@@H](C)C[C@H](C)CC(=O)O
InChIInChI=1S/C10H20O2/c1-4-5-8(2)6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9+/m1/s1
InChIKeyRXRCCEOGINAZIB-BDAKNGLRSA-N
MW172.27 g/mol
LogP2.92
Rot. Bonds6

About (3S,5R)-3,5-dimethyloctanoic acid

(3S,5R)-3,5-dimethyloctanoic acid (PubChem CID 175942531) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyloctanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyloctanoic acid
PubChem CID175942531
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(3S,5R)-3,5-dimethyloctanoic acid
SMILESCCC[C@@H](C)C[C@H](C)CC(=O)O
InChIInChI=1S/C10H20O2/c1-4-5-8(2)6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9+/m1/s1
InChIKeyRXRCCEOGINAZIB-BDAKNGLRSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
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3-methyloctanoic acid
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barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
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4,6,8,10-tetramethyltridecan-7-one
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3-methylnonadecanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyloctanoic acid?
The IUPAC name of (3S,5R)-3,5-dimethyloctanoic acid (CID 175942531) is (3S,5R)-3,5-dimethyloctanoic acid.
What is the SMILES notation for (3S,5R)-3,5-dimethyloctanoic acid?
The canonical SMILES for (3S,5R)-3,5-dimethyloctanoic acid is CCC[C@@H](C)C[C@H](C)CC(=O)O.
What is the InChIKey of (3S,5R)-3,5-dimethyloctanoic acid?
The InChIKey is RXRCCEOGINAZIB-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-8(2)6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9+/m1/s1.
What are the key properties of (3S,5R)-3,5-dimethyloctanoic acid?
(3S,5R)-3,5-dimethyloctanoic acid has a molecular weight of 172.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyloctanoic acid is sourced from PubChem (CID 175942531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).