4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one

C17H22O2 — CID 123771435

IUPAC4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one
SMILESCC=CC(=CC)C(=O)C=CC1(C)C=CC(OC)=CC1
InChIInChI=1S/C17H22O2/c1-5-7-14(6-2)16(18)10-13-17(3)11-8-15(19-4)9-12-17/h5-11,13H,12H2,1-4H3
InChIKeyHLEBGJJNVRAERG-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.13
Rot. Bonds5

About 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one

4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one (PubChem CID 123771435) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one.

Molecular Properties

Compound Name4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one
PubChem CID123771435
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one
SMILESCC=CC(=CC)C(=O)C=CC1(C)C=CC(OC)=CC1
InChIInChI=1S/C17H22O2/c1-5-7-14(6-2)16(18)10-13-17(3)11-8-15(19-4)9-12-17/h5-11,13H,12H2,1-4H3
InChIKeyHLEBGJJNVRAERG-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one?
The IUPAC name of 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one (CID 123771435) is 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one.
What is the SMILES notation for 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one?
The canonical SMILES for 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one is CC=CC(=CC)C(=O)C=CC1(C)C=CC(OC)=CC1.
What is the InChIKey of 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one?
The InChIKey is HLEBGJJNVRAERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-5-7-14(6-2)16(18)10-13-17(3)11-8-15(19-4)9-12-17/h5-11,13H,12H2,1-4H3.
What are the key properties of 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one?
4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one has a molecular weight of 258.36 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one is sourced from PubChem (CID 123771435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).