(2S,3R)-3-pentyloxirane-2-carboxylic acid

C8H14O3 — CID 45084926

IUPAC(2S,3R)-3-pentyloxirane-2-carboxylic acid
SMILESCCCCC[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-6-7(11-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7+/m1/s1
InChIKeyVCWSTSRUGKXXQI-RQJHMYQMSA-N
MW158.20 g/mol
LogP1.42
Rot. Bonds5

About (2S,3R)-3-pentyloxirane-2-carboxylic acid

(2S,3R)-3-pentyloxirane-2-carboxylic acid (PubChem CID 45084926) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2S,3R)-3-pentyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-pentyloxirane-2-carboxylic acid
PubChem CID45084926
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(2S,3R)-3-pentyloxirane-2-carboxylic acid
SMILESCCCCC[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-6-7(11-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7+/m1/s1
InChIKeyVCWSTSRUGKXXQI-RQJHMYQMSA-N
XLogP1.42
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.42
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'}

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Related Compounds

3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
(3R)-3-propyloxirane-2-carboxylic acid
CID 54567542
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid
CID 175916097
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
CID 11288680
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-pentyloxirane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-pentyloxirane-2-carboxylic acid (CID 45084926) is (2S,3R)-3-pentyloxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-pentyloxirane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-pentyloxirane-2-carboxylic acid is CCCCC[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-pentyloxirane-2-carboxylic acid?
The InChIKey is VCWSTSRUGKXXQI-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-3-4-5-6-7(11-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-3-pentyloxirane-2-carboxylic acid?
(2S,3R)-3-pentyloxirane-2-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-pentyloxirane-2-carboxylic acid is sourced from PubChem (CID 45084926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).