2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid

C32H32O4 — CID 87421077

IUPAC2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
SMILESC=CC=CC(C=Cc1ccccc1)C(=C)C(=O)O.C=CC=CC(C=Cc1ccccc1)C(=C)C(=O)O
InChIInChI=1S/2C16H16O2/c2*1-3-4-10-15(13(2)16(17)18)12-11-14-8-6-5-7-9-14/h2*3-12,15H,1-2H2,(H,17,18)
InChIKeyFQGWNTLYVUXZMU-UHFFFAOYSA-N
MW480.60 g/mol
LogP7.40
Rot. Bonds12

About 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid

2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid (PubChem CID 87421077) has the molecular formula C32H32O4 and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid.

Molecular Properties

Compound Name2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
PubChem CID87421077
Molecular FormulaC32H32O4
Molecular Weight480.60 g/mol
Exact Mass480.23
IUPAC Name2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
SMILESC=CC=CC(C=Cc1ccccc1)C(=C)C(=O)O.C=CC=CC(C=Cc1ccccc1)C(=C)C(=O)O
InChIInChI=1S/2C16H16O2/c2*1-3-4-10-15(13(2)16(17)18)12-11-14-8-6-5-7-9-14/h2*3-12,15H,1-2H2,(H,17,18)
InChIKeyFQGWNTLYVUXZMU-UHFFFAOYSA-N
XLogP7.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 57.40
H-Bond Donors ≤ 52
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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Related Compounds

2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
chloroethene;2-ethenyl-4-phenylbut-3-enoic acid
CID 88778959
2-cinnamylidene-3-methylhepta-4,6-dienoic acid
CID 87092275
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
(1E,6E)-4-ethenyl-1-phenylnona-1,6,8-trien-3-ol
CID 88694915
(2S,3E)-2-hydroxy-1-phenylhexa-3,5-dien-1-one
CID 100973348
2-methylidene-3-(2-phenylethenyl)heptanoic acid
CID 54501886
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
2-hydroxyprop-2-enoic acid;styrene
CID 67611169
3-phenylprop-2-ene-1,1-diol
CID 54432533
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid?
The IUPAC name of 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid (CID 87421077) is 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid.
What is the SMILES notation for 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid?
The canonical SMILES for 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid is C=CC=CC(C=Cc1ccccc1)C(=C)C(=O)O.C=CC=CC(C=Cc1ccccc1)C(=C)C(=O)O.
What is the InChIKey of 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid?
The InChIKey is FQGWNTLYVUXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16O2/c2*1-3-4-10-15(13(2)16(17)18)12-11-14-8-6-5-7-9-14/h2*3-12,15H,1-2H2,(H,17,18).
What are the key properties of 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid?
2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid has a molecular weight of 480.60 g/mol, XLogP of 7.40, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid is sourced from PubChem (CID 87421077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).