(3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one

C11H18O3 — CID 70164396

IUPAC(3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)[C@]1(CCCC)C[C@@H](O)OC1=O
InChIInChI=1S/C11H18O3/c1-4-5-6-11(8(2)3)7-9(12)14-10(11)13/h9,12H,2,4-7H2,1,3H3/t9-,11-/m0/s1
InChIKeyDSOXKWHTDPXXLD-ONGXEEELSA-N
MW198.26 g/mol
LogP2.00
Rot. Bonds4

About (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one

(3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one (PubChem CID 70164396) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one
PubChem CID70164396
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)[C@]1(CCCC)C[C@@H](O)OC1=O
InChIInChI=1S/C11H18O3/c1-4-5-6-11(8(2)3)7-9(12)14-10(11)13/h9,12H,2,4-7H2,1,3H3/t9-,11-/m0/s1
InChIKeyDSOXKWHTDPXXLD-ONGXEEELSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.00
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,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one (CID 70164396) is (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one is C=C(C)[C@]1(CCCC)C[C@@H](O)OC1=O.
What is the InChIKey of (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one?
The InChIKey is DSOXKWHTDPXXLD-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-11(8(2)3)7-9(12)14-10(11)13/h9,12H,2,4-7H2,1,3H3/t9-,11-/m0/s1.
What are the key properties of (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one?
(3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one is sourced from PubChem (CID 70164396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).