2-cinnamylidene-3-methylhepta-4,6-dienoic acid

C17H18O2 — CID 87092275

IUPAC2-cinnamylidene-3-methylhepta-4,6-dienoic acid
SMILESC=CC=CC(C)C(=CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H18O2/c1-3-4-9-14(2)16(17(18)19)13-8-12-15-10-6-5-7-11-15/h3-14H,1H2,2H3,(H,18,19)
InChIKeyPSLZKVWFXZHENG-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.09
Rot. Bonds6

About 2-cinnamylidene-3-methylhepta-4,6-dienoic acid

2-cinnamylidene-3-methylhepta-4,6-dienoic acid (PubChem CID 87092275) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-cinnamylidene-3-methylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name2-cinnamylidene-3-methylhepta-4,6-dienoic acid
PubChem CID87092275
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-cinnamylidene-3-methylhepta-4,6-dienoic acid
SMILESC=CC=CC(C)C(=CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H18O2/c1-3-4-9-14(2)16(17(18)19)13-8-12-15-10-6-5-7-11-15/h3-14H,1H2,2H3,(H,18,19)
InChIKeyPSLZKVWFXZHENG-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.09
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

buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
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2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
CID 87421077
2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 88800500
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid
CID 87997778
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
(3E)-2-methylhexa-3,5-dienoic acid
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5-phenyl-2-sulfanylpenta-2,4-dienoic acid
CID 965917

Frequently Asked Questions

What is the IUPAC name of 2-cinnamylidene-3-methylhepta-4,6-dienoic acid?
The IUPAC name of 2-cinnamylidene-3-methylhepta-4,6-dienoic acid (CID 87092275) is 2-cinnamylidene-3-methylhepta-4,6-dienoic acid.
What is the SMILES notation for 2-cinnamylidene-3-methylhepta-4,6-dienoic acid?
The canonical SMILES for 2-cinnamylidene-3-methylhepta-4,6-dienoic acid is C=CC=CC(C)C(=CC=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-cinnamylidene-3-methylhepta-4,6-dienoic acid?
The InChIKey is PSLZKVWFXZHENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-4-9-14(2)16(17(18)19)13-8-12-15-10-6-5-7-11-15/h3-14H,1H2,2H3,(H,18,19).
What are the key properties of 2-cinnamylidene-3-methylhepta-4,6-dienoic acid?
2-cinnamylidene-3-methylhepta-4,6-dienoic acid has a molecular weight of 254.33 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnamylidene-3-methylhepta-4,6-dienoic acid is sourced from PubChem (CID 87092275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).