(3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one

C17H22O — CID 143212874

IUPAC(3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one
SMILESC=C(/C=C(/C)C(=C)C)C(=O)C1=CC(C)=C(C)CC1
InChIInChI=1S/C17H22O/c1-11(2)13(4)9-15(6)17(18)16-8-7-12(3)14(5)10-16/h9-10H,1,6-8H2,2-5H3/b13-9-
InChIKeyIQTKSIVAAYWEGH-LCYFTJDESA-N
MW242.36 g/mol
LogP4.69
Rot. Bonds4

About (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one

(3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one (PubChem CID 143212874) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one
PubChem CID143212874
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one
SMILESC=C(/C=C(/C)C(=C)C)C(=O)C1=CC(C)=C(C)CC1
InChIInChI=1S/C17H22O/c1-11(2)13(4)9-15(6)17(18)16-8-7-12(3)14(5)10-16/h9-10H,1,6-8H2,2-5H3/b13-9-
InChIKeyIQTKSIVAAYWEGH-LCYFTJDESA-N
XLogP4.69
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 ≤ 54.69
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 (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one?
The IUPAC name of (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one (CID 143212874) is (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one.
What is the SMILES notation for (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one?
The canonical SMILES for (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one is C=C(/C=C(/C)C(=C)C)C(=O)C1=CC(C)=C(C)CC1.
What is the InChIKey of (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one?
The InChIKey is IQTKSIVAAYWEGH-LCYFTJDESA-N. The full InChI is InChI=1S/C17H22O/c1-11(2)13(4)9-15(6)17(18)16-8-7-12(3)14(5)10-16/h9-10H,1,6-8H2,2-5H3/b13-9-.
What are the key properties of (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one?
(3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one has a molecular weight of 242.36 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-4,5-dimethyl-2-methylidenehexa-3,5-dien-1-one is sourced from PubChem (CID 143212874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).