(3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one

C12H20O3 — CID 70166547

IUPAC(3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)[C@@]1(CO)C(=O)OC[C@H]1CCCC
InChIInChI=1S/C12H20O3/c1-4-5-6-10-7-15-11(14)12(10,8-13)9(2)3/h10,13H,2,4-8H2,1,3H3/t10-,12-/m1/s1
InChIKeyPKDFQVQDZSDHOZ-ZYHUDNBSSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds5

About (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one

(3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one (PubChem CID 70166547) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one
PubChem CID70166547
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)[C@@]1(CO)C(=O)OC[C@H]1CCCC
InChIInChI=1S/C12H20O3/c1-4-5-6-10-7-15-11(14)12(10,8-13)9(2)3/h10,13H,2,4-8H2,1,3H3/t10-,12-/m1/s1
InChIKeyPKDFQVQDZSDHOZ-ZYHUDNBSSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one?
The IUPAC name of (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one (CID 70166547) is (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one.
What is the SMILES notation for (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one?
The canonical SMILES for (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one is C=C(C)[C@@]1(CO)C(=O)OC[C@H]1CCCC.
What is the InChIKey of (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one?
The InChIKey is PKDFQVQDZSDHOZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-10-7-15-11(14)12(10,8-13)9(2)3/h10,13H,2,4-8H2,1,3H3/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one?
(3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one is sourced from PubChem (CID 70166547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).