(3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one

C9H14O3 — CID 142746547

IUPAC(3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C9H14O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h5-6,8,10H,3-4H2,1-2H3/b7-5+/t6-,8+/m0/s1
InChIKeyWQLMRKLWOQAVAU-MGRRSFKLSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds2

About (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one

(3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one (PubChem CID 142746547) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID142746547
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C9H14O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h5-6,8,10H,3-4H2,1-2H3/b7-5+/t6-,8+/m0/s1
InChIKeyWQLMRKLWOQAVAU-MGRRSFKLSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one (CID 142746547) is (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one is CCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is WQLMRKLWOQAVAU-MGRRSFKLSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h5-6,8,10H,3-4H2,1-2H3/b7-5+/t6-,8+/m0/s1.
What are the key properties of (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one?
(3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 142746547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).