3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one

C12H16O2 — CID 126626627

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one
SMILESC=C/C=C\C(=C/C)C1COCCC1=O
InChIInChI=1S/C12H16O2/c1-3-5-6-10(4-2)11-9-14-8-7-12(11)13/h3-6,11H,1,7-9H2,2H3/b6-5-,10-4+
InChIKeyVZXLBJUGIVKTJU-QYONPMAVSA-N
MW192.26 g/mol
LogP2.28
Rot. Bonds3

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one (PubChem CID 126626627) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one
PubChem CID126626627
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one
SMILESC=C/C=C\C(=C/C)C1COCCC1=O
InChIInChI=1S/C12H16O2/c1-3-5-6-10(4-2)11-9-14-8-7-12(11)13/h3-6,11H,1,7-9H2,2H3/b6-5-,10-4+
InChIKeyVZXLBJUGIVKTJU-QYONPMAVSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one (CID 126626627) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one is C=C/C=C\C(=C/C)C1COCCC1=O.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one?
The InChIKey is VZXLBJUGIVKTJU-QYONPMAVSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-6-10(4-2)11-9-14-8-7-12(11)13/h3-6,11H,1,7-9H2,2H3/b6-5-,10-4+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one has a molecular weight of 192.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one is sourced from PubChem (CID 126626627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).