(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one

C10H16O2 — CID 122546436

IUPAC(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one
SMILESC/C=C/CC(=O)C[C@@H]1CCOC1
InChIInChI=1S/C10H16O2/c1-2-3-4-10(11)7-9-5-6-12-8-9/h2-3,9H,4-8H2,1H3/b3-2+/t9-/m0/s1
InChIKeyYHSJTNUHPNKJNN-HPOULIHZSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds4

About (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one

(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one (PubChem CID 122546436) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one.

Molecular Properties

Compound Name(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one
PubChem CID122546436
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one
SMILESC/C=C/CC(=O)C[C@@H]1CCOC1
InChIInChI=1S/C10H16O2/c1-2-3-4-10(11)7-9-5-6-12-8-9/h2-3,9H,4-8H2,1H3/b3-2+/t9-/m0/s1
InChIKeyYHSJTNUHPNKJNN-HPOULIHZSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one?
The IUPAC name of (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one (CID 122546436) is (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one.
What is the SMILES notation for (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one?
The canonical SMILES for (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one is C/C=C/CC(=O)C[C@@H]1CCOC1.
What is the InChIKey of (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one?
The InChIKey is YHSJTNUHPNKJNN-HPOULIHZSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-10(11)7-9-5-6-12-8-9/h2-3,9H,4-8H2,1H3/b3-2+/t9-/m0/s1.
What are the key properties of (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one?
(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one is sourced from PubChem (CID 122546436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).