(3S,5S)-5-methyloxolane-3-carboxylic acid

C6H10O3 — CID 97300455

IUPAC(3S,5S)-5-methyloxolane-3-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)CO1
InChIInChI=1S/C6H10O3/c1-4-2-5(3-9-4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1
InChIKeyKXWUMIANQIGMCR-WHFBIAKZSA-N
MW130.14 g/mol
LogP0.50
Rot. Bonds1

About (3S,5S)-5-methyloxolane-3-carboxylic acid

(3S,5S)-5-methyloxolane-3-carboxylic acid (PubChem CID 97300455) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is (3S,5S)-5-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-methyloxolane-3-carboxylic acid
PubChem CID97300455
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name(3S,5S)-5-methyloxolane-3-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)CO1
InChIInChI=1S/C6H10O3/c1-4-2-5(3-9-4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1
InChIKeyKXWUMIANQIGMCR-WHFBIAKZSA-N
XLogP0.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyloxane-4-carboxylic acid
CID 3729256
azane;carbonic acid;2-methyloxirane
CID 174941118
(5-methyloxolan-3-yl)-piperidin-1-ylmethanone
CID 114826120
(3-methylazetidin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 130634223
ethyl 5-methyloxolane-3-carboxylate
CID 114826154
5-methyloxolane-3-carbonyl isothiocyanate
CID 114826292
N-methoxy-N,5-dimethyloxolane-3-carboxamide
CID 114826107
1-(5-methyloxolan-3-yl)but-3-en-1-one
CID 114964274
N-cyclopropyl-N-(2-hydroxyethyl)-5-methyloxolane-3-carboxamide
CID 114826170
(2,6-dimethylpiperazin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 114826406
(5-methyloxolan-3-yl)-morpholin-4-ylmethanone
CID 114826121
N-cyclopentyl-5-methyloxolane-3-carboxamide
CID 114826115

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-methyloxolane-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-methyloxolane-3-carboxylic acid (CID 97300455) is (3S,5S)-5-methyloxolane-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-methyloxolane-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-methyloxolane-3-carboxylic acid is C[C@H]1C[C@H](C(=O)O)CO1.
What is the InChIKey of (3S,5S)-5-methyloxolane-3-carboxylic acid?
The InChIKey is KXWUMIANQIGMCR-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10O3/c1-4-2-5(3-9-4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1.
What are the key properties of (3S,5S)-5-methyloxolane-3-carboxylic acid?
(3S,5S)-5-methyloxolane-3-carboxylic acid has a molecular weight of 130.14 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 97300455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).