ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one

C17H22O — CID 143624679

IUPACethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one
SMILESC/C=C\C=C/C(=C\C)C(=O)c1ccccc1.CC
InChIInChI=1S/C15H16O.C2H6/c1-3-5-7-10-13(4-2)15(16)14-11-8-6-9-12-14;1-2/h3-12H,1-2H3;1-2H3/b5-3-,10-7-,13-4+;
InChIKeyGMQOSHQUYYFUHZ-QMWBMLPWSA-N
MW242.36 g/mol
LogP4.97
Rot. Bonds4

About ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one

ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one (PubChem CID 143624679) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one.

Molecular Properties

Compound Nameethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one
PubChem CID143624679
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Nameethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one
SMILESC/C=C\C=C/C(=C\C)C(=O)c1ccccc1.CC
InChIInChI=1S/C15H16O.C2H6/c1-3-5-7-10-13(4-2)15(16)14-11-8-6-9-12-14;1-2/h3-12H,1-2H3;1-2H3/b5-3-,10-7-,13-4+;
InChIKeyGMQOSHQUYYFUHZ-QMWBMLPWSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.97
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;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one?
The IUPAC name of ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one (CID 143624679) is ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one.
What is the SMILES notation for ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one?
The canonical SMILES for ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one is C/C=C\C=C/C(=C\C)C(=O)c1ccccc1.CC.
What is the InChIKey of ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one?
The InChIKey is GMQOSHQUYYFUHZ-QMWBMLPWSA-N. The full InChI is InChI=1S/C15H16O.C2H6/c1-3-5-7-10-13(4-2)15(16)14-11-8-6-9-12-14;1-2/h3-12H,1-2H3;1-2H3/b5-3-,10-7-,13-4+;.
What are the key properties of ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one?
ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one has a molecular weight of 242.36 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one is sourced from PubChem (CID 143624679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).