(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one

C12H16O2 — CID 134462167

IUPAC(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one
SMILESC=C/C=C/C1C/C(=C\CC)C(=O)CO1
InChIInChI=1S/C12H16O2/c1-3-5-7-11-8-10(6-4-2)12(13)9-14-11/h3,5-7,11H,1,4,8-9H2,2H3/b7-5+,10-6+
InChIKeyJCPVOCWYNYZETG-YLNKAEQOSA-N
MW192.26 g/mol
LogP2.42
Rot. Bonds3

About (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one

(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one (PubChem CID 134462167) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one.

Molecular Properties

Compound Name(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one
PubChem CID134462167
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one
SMILESC=C/C=C/C1C/C(=C\CC)C(=O)CO1
InChIInChI=1S/C12H16O2/c1-3-5-7-11-8-10(6-4-2)12(13)9-14-11/h3,5-7,11H,1,4,8-9H2,2H3/b7-5+,10-6+
InChIKeyJCPVOCWYNYZETG-YLNKAEQOSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one
CID 139322380
2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 15535735
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 134864916
(1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
CID 134939128
2-[(E)-hex-1-enyl]oxan-3-one
CID 10965158
6-methoxy-2-pentyl-2H-chromene-5,8-dione
CID 13842692
(2R)-2-[(2R,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 15727107
(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 15727108
4a,11-Dihydrobenzo[d][1]benzoxepin-7-one
CID 20454050
7aH-cyclopenta[b]pyran-3,4-dione
CID 20534339
5-Methoxy-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 23080788
4,5,8,9a-Tetrahydroindeno[2,1-b]pyran-3-one
CID 70064291

Frequently Asked Questions

What is the IUPAC name of (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one?
The IUPAC name of (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one (CID 134462167) is (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one.
What is the SMILES notation for (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one?
The canonical SMILES for (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one is C=C/C=C/C1C/C(=C\CC)C(=O)CO1.
What is the InChIKey of (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one?
The InChIKey is JCPVOCWYNYZETG-YLNKAEQOSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-7-11-8-10(6-4-2)12(13)9-14-11/h3,5-7,11H,1,4,8-9H2,2H3/b7-5+,10-6+.
What are the key properties of (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one?
(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one is sourced from PubChem (CID 134462167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).