(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene

C17H22O — CID 154692046

IUPAC(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene
SMILESC=C/C=C\C(=C/CC)C(C)=O.Cc1ccccc1
InChIInChI=1S/C10H14O.C7H8/c1-4-6-8-10(7-5-2)9(3)11;1-7-5-3-2-4-6-7/h4,6-8H,1,5H2,2-3H3;2-6H,1H3/b8-6-,10-7+;
InChIKeyWPLRSRYLSODTOL-AFVXRTLCSA-N
MW242.36 g/mol
LogP4.65
Rot. Bonds4

About (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene

(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene (PubChem CID 154692046) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene.

Molecular Properties

Compound Name(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene
PubChem CID154692046
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene
SMILESC=C/C=C\C(=C/CC)C(C)=O.Cc1ccccc1
InChIInChI=1S/C10H14O.C7H8/c1-4-6-8-10(7-5-2)9(3)11;1-7-5-3-2-4-6-7/h4,6-8H,1,5H2,2-3H3;2-6H,1H3/b8-6-,10-7+;
InChIKeyWPLRSRYLSODTOL-AFVXRTLCSA-N
XLogP4.65
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 ≤ 54.65
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 (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene?
The IUPAC name of (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene (CID 154692046) is (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene.
What is the SMILES notation for (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene?
The canonical SMILES for (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene is C=C/C=C\C(=C/CC)C(C)=O.Cc1ccccc1.
What is the InChIKey of (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene?
The InChIKey is WPLRSRYLSODTOL-AFVXRTLCSA-N. The full InChI is InChI=1S/C10H14O.C7H8/c1-4-6-8-10(7-5-2)9(3)11;1-7-5-3-2-4-6-7/h4,6-8H,1,5H2,2-3H3;2-6H,1H3/b8-6-,10-7+;.
What are the key properties of (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene?
(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene has a molecular weight of 242.36 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene is sourced from PubChem (CID 154692046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).