ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one

C17H20O — CID 143025383

IUPACethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one
SMILESC#C/C=C\C=C(/C)C(=O)c1ccccc1C.CC
InChIInChI=1S/C15H14O.C2H6/c1-4-5-6-10-13(3)15(16)14-11-8-7-9-12(14)2;1-2/h1,5-11H,2-3H3;1-2H3/b6-5-,13-10+;
InChIKeyDKSJSODQDAOGJE-QCXJNVRJSA-N
MW240.35 g/mol
LogP4.34
Rot. Bonds3

About ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one

ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one (PubChem CID 143025383) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one.

Molecular Properties

Compound Nameethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one
PubChem CID143025383
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Nameethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one
SMILESC#C/C=C\C=C(/C)C(=O)c1ccccc1C.CC
InChIInChI=1S/C15H14O.C2H6/c1-4-5-6-10-13(3)15(16)14-11-8-7-9-12(14)2;1-2/h1,5-11H,2-3H3;1-2H3/b6-5-,13-10+;
InChIKeyDKSJSODQDAOGJE-QCXJNVRJSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one?
The IUPAC name of ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one (CID 143025383) is ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one.
What is the SMILES notation for ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one?
The canonical SMILES for ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one is C#C/C=C\C=C(/C)C(=O)c1ccccc1C.CC.
What is the InChIKey of ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one?
The InChIKey is DKSJSODQDAOGJE-QCXJNVRJSA-N. The full InChI is InChI=1S/C15H14O.C2H6/c1-4-5-6-10-13(3)15(16)14-11-8-7-9-12(14)2;1-2/h1,5-11H,2-3H3;1-2H3/b6-5-,13-10+;.
What are the key properties of ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one?
ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one has a molecular weight of 240.35 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-2-methyl-1-(2-methylphenyl)hepta-2,4-dien-6-yn-1-one is sourced from PubChem (CID 143025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).