(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one

C9H14O3 — CID 70558809

IUPAC(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one
SMILESC=C(CC)C[C@H]1CC(O)OC1=O
InChIInChI=1S/C9H14O3/c1-3-6(2)4-7-5-8(10)12-9(7)11/h7-8,10H,2-5H2,1H3/t7-,8?/m0/s1
InChIKeyYTQFKJIQNRAMEJ-JAMMHHFISA-N
MW170.21 g/mol
LogP1.22
Rot. Bonds3

About (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one

(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one (PubChem CID 70558809) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one.

Molecular Properties

Compound Name(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one
PubChem CID70558809
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one
SMILESC=C(CC)C[C@H]1CC(O)OC1=O
InChIInChI=1S/C9H14O3/c1-3-6(2)4-7-5-8(10)12-9(7)11/h7-8,10H,2-5H2,1H3/t7-,8?/m0/s1
InChIKeyYTQFKJIQNRAMEJ-JAMMHHFISA-N
XLogP1.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.22
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)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one?
The IUPAC name of (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one (CID 70558809) is (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one.
What is the SMILES notation for (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one?
The canonical SMILES for (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one is C=C(CC)C[C@H]1CC(O)OC1=O.
What is the InChIKey of (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one?
The InChIKey is YTQFKJIQNRAMEJ-JAMMHHFISA-N. The full InChI is InChI=1S/C9H14O3/c1-3-6(2)4-7-5-8(10)12-9(7)11/h7-8,10H,2-5H2,1H3/t7-,8?/m0/s1.
What are the key properties of (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one?
(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one is sourced from PubChem (CID 70558809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).