methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate

C17H16O2 — CID 141258687

IUPACmethyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)c1cccc2ccccc12
InChIInChI=1S/C17H16O2/c1-12(2)11-16(17(18)19-3)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,1-3H3
InChIKeyVPKMCPTZNJILQF-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.96
Rot. Bonds2

About methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate

methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate (PubChem CID 141258687) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate
PubChem CID141258687
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Namemethyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)c1cccc2ccccc12
InChIInChI=1S/C17H16O2/c1-12(2)11-16(17(18)19-3)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,1-3H3
InChIKeyVPKMCPTZNJILQF-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate 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

methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
methyl 2-(naphthalene-1-carbonylamino)acetate
CID 19789843
methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate
CID 141201136
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
methyl (Z)-2-(naphthalene-1-carbonylamino)-3-phenylprop-2-enoate
CID 2179635
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
methyl 3-(methylamino)-3-naphthalen-1-ylprop-2-enoate
CID 70419012

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate?
The IUPAC name of methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate (CID 141258687) is methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate.
What is the SMILES notation for methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate?
The canonical SMILES for methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate is COC(=O)C(=C=C(C)C)c1cccc2ccccc12.
What is the InChIKey of methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate?
The InChIKey is VPKMCPTZNJILQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-12(2)11-16(17(18)19-3)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,1-3H3.
What are the key properties of methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate?
methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate has a molecular weight of 252.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate is sourced from PubChem (CID 141258687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).