(2E,4E)-dodeca-2,4-dien-7-yn-6-one

C12H16O — CID 134857744

IUPAC(2E,4E)-dodeca-2,4-dien-7-yn-6-one
SMILESC/C=C/C=C/C(=O)C#CCCCC
InChIInChI=1S/C12H16O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8,10H,3,5,7H2,1-2H3/b6-4+,10-8+
InChIKeyXLRGYJCJXNLTQT-ONNLMXTPSA-N
MW176.26 g/mol
LogP2.88
Rot. Bonds4

About (2E,4E)-dodeca-2,4-dien-7-yn-6-one

(2E,4E)-dodeca-2,4-dien-7-yn-6-one (PubChem CID 134857744) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (2E,4E)-dodeca-2,4-dien-7-yn-6-one.

Molecular Properties

Compound Name(2E,4E)-dodeca-2,4-dien-7-yn-6-one
PubChem CID134857744
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(2E,4E)-dodeca-2,4-dien-7-yn-6-one
SMILESC/C=C/C=C/C(=O)C#CCCCC
InChIInChI=1S/C12H16O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8,10H,3,5,7H2,1-2H3/b6-4+,10-8+
InChIKeyXLRGYJCJXNLTQT-ONNLMXTPSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-undeca-2,4-dien-6-yne
CID 102094475
non-4-yn-3-one
CID 10887980
undec-6-yn-5-one
CID 11240698
dodeca-2,4-dien-6-one
CID 71412707
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol
CID 175104699
2,2-dimethylnon-4-yn-3-one
CID 10773384
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
octadeca-2,4,6-trien-8-one
CID 154172928
oct-3-yn-2-yl (E)-but-2-enoate
CID 102254043
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
(E)-7,8-bis[(E)-pent-1-enyl]tetradec-7-en-5,9-diyne
CID 101157076
heptadec-2-ynoic acid
CID 22600366

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-dodeca-2,4-dien-7-yn-6-one?
The IUPAC name of (2E,4E)-dodeca-2,4-dien-7-yn-6-one (CID 134857744) is (2E,4E)-dodeca-2,4-dien-7-yn-6-one.
What is the SMILES notation for (2E,4E)-dodeca-2,4-dien-7-yn-6-one?
The canonical SMILES for (2E,4E)-dodeca-2,4-dien-7-yn-6-one is C/C=C/C=C/C(=O)C#CCCCC.
What is the InChIKey of (2E,4E)-dodeca-2,4-dien-7-yn-6-one?
The InChIKey is XLRGYJCJXNLTQT-ONNLMXTPSA-N. The full InChI is InChI=1S/C12H16O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8,10H,3,5,7H2,1-2H3/b6-4+,10-8+.
What are the key properties of (2E,4E)-dodeca-2,4-dien-7-yn-6-one?
(2E,4E)-dodeca-2,4-dien-7-yn-6-one has a molecular weight of 176.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-dodeca-2,4-dien-7-yn-6-one is sourced from PubChem (CID 134857744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).