(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid

C10H18O3 — CID 175916097

IUPAC(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid
SMILESCC(C)CCCC[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C10H18O3/c1-7(2)5-3-4-6-8-9(13-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1
InChIKeyNNCCZJOGMLRCOW-BDAKNGLRSA-N
MW186.25 g/mol
LogP2.05
Rot. Bonds6

About (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid

(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid (PubChem CID 175916097) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid
PubChem CID175916097
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid
SMILESCC(C)CCCC[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C10H18O3/c1-7(2)5-3-4-6-8-9(13-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1
InChIKeyNNCCZJOGMLRCOW-BDAKNGLRSA-N
XLogP2.05
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
(3R)-3-propyloxirane-2-carboxylic acid
CID 54567542
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102159
[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102158
3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid
CID 175426399
[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate
CID 14102163
[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol
CID 10997318
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
CID 11288680
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
6-methylheptanoic acid;vanadium
CID 174623955

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid (CID 175916097) is (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid is CC(C)CCCC[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid?
The InChIKey is NNCCZJOGMLRCOW-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)5-3-4-6-8-9(13-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid?
(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid has a molecular weight of 186.25 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 175916097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).