(2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid

C9H14O4 — CID 7076206

IUPAC(2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid
SMILESCCCC[C@H]1C[C@H](C(=O)O)OC1=O
InChIInChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyPJUHECHICQRJKW-NKWVEPMBSA-N
MW186.21 g/mol
LogP1.19
Rot. Bonds4

About (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid

(2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid (PubChem CID 7076206) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid
PubChem CID7076206
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid
SMILESCCCC[C@H]1C[C@H](C(=O)O)OC1=O
InChIInChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyPJUHECHICQRJKW-NKWVEPMBSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyclopentyl-2-methoxyacetic acid
CID 19380989
4-Propan-2-yloxolane-2-carboxylic acid
CID 168754895
Cinatrin D
CID 122372552
Pentaric acid, 2-decyl-3-C-carboxy-2-deoxy-, 1,4-lactone
CID 15560547
GlyTouCan:G31225MM
CID 25067890
rac-(2R,5S)-5-(3-methoxy-3-oxopropyl)oxolane-2-carboxylic acid
CID 125424526
rac-(2R,4R,5R)-5-(methoxycarbonyl)-4-methyloxolane-2-carboxylic acid
CID 125511696
2-Methyl-4-(2-methylpropyl)-5-oxooxolane-2-carboxylic acid
CID 129989072
3-Oxo-2-oxaspiro[4,4]-nonane-1-carboxylic acid
CID 10910211
(5R)-3-Hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione
CID 15391946
Octane-2-carbonyloxy-hexanoic acid
CID 88545163
3-(3-Carboxypropanoyl)-5-oxotetrahydrofuran-2-carboxylic acid (non-preferred name)
CID 5187588

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid (CID 7076206) is (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid is CCCC[C@H]1C[C@H](C(=O)O)OC1=O.
What is the InChIKey of (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid?
The InChIKey is PJUHECHICQRJKW-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid?
(2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 7076206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).