1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde

C17H12O3 — CID 144536786

IUPAC1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde
SMILESC=C/C=C\CC1=C(C=O)C(=O)C2=C=CC=CC=C2C1=O
InChIInChI=1S/C17H12O3/c1-2-3-5-8-14-15(11-18)17(20)13-10-7-4-6-9-12(13)16(14)19/h2-7,9,11H,1,8H2/b5-3-
InChIKeyKMQIIAAZUSYSRI-HYXAFXHYSA-N
MW264.28 g/mol
LogP2.34
Rot. Bonds4

About 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde

1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde (PubChem CID 144536786) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde.

Molecular Properties

Compound Name1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde
PubChem CID144536786
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde
SMILESC=C/C=C\CC1=C(C=O)C(=O)C2=C=CC=CC=C2C1=O
InChIInChI=1S/C17H12O3/c1-2-3-5-8-14-15(11-18)17(20)13-10-7-4-6-9-12(13)16(14)19/h2-7,9,11H,1,8H2/b5-3-
InChIKeyKMQIIAAZUSYSRI-HYXAFXHYSA-N
XLogP2.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(6-Formylcyclohepta-1,3,5-trien-1-yl)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 13642345
Bmigepqyqcumgg-duxpyhpusa-
CID 13695772
(Z)-3-(3-oxo-1-cyclohexenyl)-acrylaldehyde
CID 13695773
(Z)-3-(3-oxocyclohepten-1-yl)prop-2-enal
CID 13815133
3-Oxo-1-cyclohexene butanal
CID 10329663
6-Oxocyclohexene-1-carbaldehyde
CID 11007892
7-(4-Fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal
CID 129296116
(E)-3-(3-oxocyclohepten-1-yl)prop-2-enal
CID 13815132
p-Oxobenzenepentanal
CID 129685790
Pentaoxo benzocyclopentadecene
CID 129761070
4,5,10-Trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde
CID 134942087
6-Methylidene-5-nonanoylcyclohexa-2,4-dien-1-one
CID 138982206

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde?
The IUPAC name of 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde (CID 144536786) is 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde.
What is the SMILES notation for 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde?
The canonical SMILES for 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde is C=C/C=C\CC1=C(C=O)C(=O)C2=C=CC=CC=C2C1=O.
What is the InChIKey of 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde?
The InChIKey is KMQIIAAZUSYSRI-HYXAFXHYSA-N. The full InChI is InChI=1S/C17H12O3/c1-2-3-5-8-14-15(11-18)17(20)13-10-7-4-6-9-12(13)16(14)19/h2-7,9,11H,1,8H2/b5-3-.
What are the key properties of 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde?
1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde has a molecular weight of 264.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde is sourced from PubChem (CID 144536786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).