3-methyl-4-naphthalen-2-yloxybut-2-enoic acid

C15H14O3 — CID 77005452

IUPAC3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc2ccccc2c1
InChIInChI=1S/C15H14O3/c1-11(8-15(16)17)10-18-14-7-6-12-4-2-3-5-13(12)9-14/h2-9H,10H2,1H3,(H,16,17)
InChIKeyHQQYLEPAIBKFOS-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.25
Rot. Bonds4

About 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid

3-methyl-4-naphthalen-2-yloxybut-2-enoic acid (PubChem CID 77005452) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
PubChem CID77005452
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc2ccccc2c1
InChIInChI=1S/C15H14O3/c1-11(8-15(16)17)10-18-14-7-6-12-4-2-3-5-13(12)9-14/h2-9H,10H2,1H3,(H,16,17)
InChIKeyHQQYLEPAIBKFOS-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid
CID 63774876
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775215
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
(E)-4-(2-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775762
2-methoxy-N'-(2-naphthalen-2-yloxyacetyl)acetohydrazide
CID 3108616
2-naphthalen-2-yloxy-N-(propan-2-ylideneamino)acetamide
CID 5204578
N-(2-acetamidoethyl)-2-naphthalen-2-yloxyacetamide
CID 7942082
naphthalen-2-yl 2-(4-ethoxyphenoxy)acetate
CID 19177831
N'-(2-naphthalen-2-yloxyacetyl)-2-(4-phenylphenoxy)acetohydrazide
CID 4512962
3-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-N-propan-2-ylbut-2-enamide
CID 170922745

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid?
The IUPAC name of 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid (CID 77005452) is 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid?
The canonical SMILES for 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid is CC(=CC(=O)O)COc1ccc2ccccc2c1.
What is the InChIKey of 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid?
The InChIKey is HQQYLEPAIBKFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c1-11(8-15(16)17)10-18-14-7-6-12-4-2-3-5-13(12)9-14/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid?
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-naphthalen-2-yloxybut-2-enoic acid is sourced from PubChem (CID 77005452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).