ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate

C17H16O2 — CID 46210536

IUPACethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=Cc1cccc2ccccc12
InChIInChI=1S/C17H16O2/c1-3-19-17(18)13(2)11-12-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,12H,3H2,1-2H3
InChIKeyKWQCXZQQYKLCJK-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.96
Rot. Bonds3

About ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate

ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate (PubChem CID 46210536) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate
PubChem CID46210536
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Nameethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=Cc1cccc2ccccc12
InChIInChI=1S/C17H16O2/c1-3-19-17(18)13(2)11-12-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,12H,3H2,1-2H3
InChIKeyKWQCXZQQYKLCJK-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

ethyl 4-(2,3-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
CID 102073822
ethyl 2-methyl-4-(2-phenylphenyl)buta-2,3-dienoate
CID 88812743
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
ethyl 4-(4-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 11253262
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 117059022
ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
CID 11481404
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
ethyl acetate;phenanthrene
CID 160726264
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate?
The IUPAC name of ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate (CID 46210536) is ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate.
What is the SMILES notation for ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate?
The canonical SMILES for ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate is CCOC(=O)C(C)=C=Cc1cccc2ccccc12.
What is the InChIKey of ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate?
The InChIKey is KWQCXZQQYKLCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-3-19-17(18)13(2)11-12-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,12H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate?
ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate has a molecular weight of 252.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-naphthalen-1-ylbuta-2,3-dienoate is sourced from PubChem (CID 46210536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).