hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid

C23H22O2 — CID 87104089

IUPAChexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
SMILESC=CC=CC=Cc1ccccc1.O=C(O)C=CC=Cc1ccccc1
InChIInChI=1S/C12H12.C11H10O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;12-11(13)9-5-4-8-10-6-2-1-3-7-10/h2-11H,1H2;1-9H,(H,12,13)
InChIKeyCARVBQWYNIYNHJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.78
Rot. Bonds6

About hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid

hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid (PubChem CID 87104089) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Namehexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
PubChem CID87104089
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Namehexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
SMILESC=CC=CC=Cc1ccccc1.O=C(O)C=CC=Cc1ccccc1
InChIInChI=1S/C12H12.C11H10O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;12-11(13)9-5-4-8-10-6-2-1-3-7-10/h2-11H,1H2;1-9H,(H,12,13)
InChIKeyCARVBQWYNIYNHJ-UHFFFAOYSA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.78
H-Bond Donors ≤ 51
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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Related Compounds

carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
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CID 88655191
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
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7-phenylhepta-1,4,6-trien-3-one
CID 85345780
sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate
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5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate
CID 173001061
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775

Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid?
The IUPAC name of hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid (CID 87104089) is hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid is C=CC=CC=Cc1ccccc1.O=C(O)C=CC=Cc1ccccc1.
What is the InChIKey of hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid?
The InChIKey is CARVBQWYNIYNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.C11H10O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;12-11(13)9-5-4-8-10-6-2-1-3-7-10/h2-11H,1H2;1-9H,(H,12,13).
What are the key properties of hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid?
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid has a molecular weight of 330.43 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 87104089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).