1-(oxan-4-yl)pent-4-en-2-one

C10H16O2 — CID 116659446

IUPAC1-(oxan-4-yl)pent-4-en-2-one
SMILESC=CCC(=O)CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-2-3-10(11)8-9-4-6-12-7-5-9/h2,9H,1,3-8H2
InChIKeySBMKZHRTXWAZEL-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds4

About 1-(oxan-4-yl)pent-4-en-2-one

1-(oxan-4-yl)pent-4-en-2-one (PubChem CID 116659446) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(oxan-4-yl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)pent-4-en-2-one
PubChem CID116659446
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(oxan-4-yl)pent-4-en-2-one
SMILESC=CCC(=O)CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-2-3-10(11)8-9-4-6-12-7-5-9/h2,9H,1,3-8H2
InChIKeySBMKZHRTXWAZEL-UHFFFAOYSA-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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Related Compounds

1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
1-pyrrolidin-3-ylpent-4-en-2-one
CID 116583305
1-[(3S)-pyrrolidin-3-yl]pent-4-en-2-one
CID 146425669
1-cyclohex-3-en-1-ylpent-4-en-2-one
CID 12734511
5-hydroxy-1-(oxan-4-yl)pentan-2-one
CID 106677450
2-(oxan-4-ylmethyl)prop-2-enoic acid
CID 117266880
N-(oxan-4-yl)but-3-enamide
CID 134356735
1-(oxan-4-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583468
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110
7-amino-1-(oxan-4-yl)heptan-2-one
CID 116550051
1-cyclohexyl-3-(oxolan-3-yl)propan-2-one
CID 103986258
1-(oxan-4-yl)-4-propoxybutan-2-one
CID 105092006

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)pent-4-en-2-one?
The IUPAC name of 1-(oxan-4-yl)pent-4-en-2-one (CID 116659446) is 1-(oxan-4-yl)pent-4-en-2-one.
What is the SMILES notation for 1-(oxan-4-yl)pent-4-en-2-one?
The canonical SMILES for 1-(oxan-4-yl)pent-4-en-2-one is C=CCC(=O)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)pent-4-en-2-one?
The InChIKey is SBMKZHRTXWAZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-10(11)8-9-4-6-12-7-5-9/h2,9H,1,3-8H2.
What are the key properties of 1-(oxan-4-yl)pent-4-en-2-one?
1-(oxan-4-yl)pent-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 1-(oxan-4-yl)pent-4-en-2-one is sourced from PubChem (CID 116659446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).