ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one

C19H30O — CID 142097365

IUPACethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one
SMILESC/C=C(\C=C/CC)C(=O)c1ccccc1C.CC.CC
InChIInChI=1S/C15H18O.2C2H6/c1-4-6-10-13(5-2)15(16)14-11-8-7-9-12(14)3;2*1-2/h5-11H,4H2,1-3H3;2*1-2H3/b10-6-,13-5+;;
InChIKeyMOFPPUXZIFMQEP-DNYAKYCISA-N
MW274.45 g/mol
LogP6.14
Rot. Bonds4

About ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one

ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one (PubChem CID 142097365) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one.

Molecular Properties

Compound Nameethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one
PubChem CID142097365
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Nameethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one
SMILESC/C=C(\C=C/CC)C(=O)c1ccccc1C.CC.CC
InChIInChI=1S/C15H18O.2C2H6/c1-4-6-10-13(5-2)15(16)14-11-8-7-9-12(14)3;2*1-2/h5-11H,4H2,1-3H3;2*1-2H3/b10-6-,13-5+;;
InChIKeyMOFPPUXZIFMQEP-DNYAKYCISA-N
XLogP6.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 56.14
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one?
The IUPAC name of ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one (CID 142097365) is ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one.
What is the SMILES notation for ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one?
The canonical SMILES for ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one is C/C=C(\C=C/CC)C(=O)c1ccccc1C.CC.CC.
What is the InChIKey of ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one?
The InChIKey is MOFPPUXZIFMQEP-DNYAKYCISA-N. The full InChI is InChI=1S/C15H18O.2C2H6/c1-4-6-10-13(5-2)15(16)14-11-8-7-9-12(14)3;2*1-2/h5-11H,4H2,1-3H3;2*1-2H3/b10-6-,13-5+;;.
What are the key properties of ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one?
ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one has a molecular weight of 274.45 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one is sourced from PubChem (CID 142097365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).