4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid

C18H22O4 — CID 87778238

IUPAC4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid
SMILESCC(C)(C)C=CC(=O)O.O=C(O)C=CC=Cc1ccccc1
InChIInChI=1S/C11H10O2.C7H12O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-7(2,3)5-4-6(8)9/h1-9H,(H,12,13);4-5H,1-3H3,(H,8,9)
InChIKeyXWUWKYKXPTXNBL-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.01
Rot. Bonds4

About 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid

4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid (PubChem CID 87778238) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid
PubChem CID87778238
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid
SMILESCC(C)(C)C=CC(=O)O.O=C(O)C=CC=Cc1ccccc1
InChIInChI=1S/C11H10O2.C7H12O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-7(2,3)5-4-6(8)9/h1-9H,(H,12,13);4-5H,1-3H3,(H,8,9)
InChIKeyXWUWKYKXPTXNBL-UHFFFAOYSA-N
XLogP4.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.01
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'}

Analyze 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
4-ethenylphenol;5-phenylpenta-2,4-dienoic acid
CID 86612192
(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
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
CID 88655191
7-phenylhepta-1,4,6-trien-3-one
CID 85345780
(Z)-3-phenylprop-2-enoic acid
CID 5372954
5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate
CID 173001061
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
The IUPAC name of 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid (CID 87778238) is 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid is CC(C)(C)C=CC(=O)O.O=C(O)C=CC=Cc1ccccc1.
What is the InChIKey of 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
The InChIKey is XWUWKYKXPTXNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2.C7H12O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-7(2,3)5-4-6(8)9/h1-9H,(H,12,13);4-5H,1-3H3,(H,8,9).
What are the key properties of 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid has a molecular weight of 302.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 87778238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).