3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid

C19H18O5 — CID 22289449

IUPAC3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)CC)(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C19H18O5/c1-3-14(20)11-19(18(23)24,12(2)17(21)22)16-10-6-8-13-7-4-5-9-15(13)16/h4-10H,2-3,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyDFFNXVOYWCERAW-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.17
Rot. Bonds7

About 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid

3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid (PubChem CID 22289449) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid.

Molecular Properties

Compound Name3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid
PubChem CID22289449
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)CC)(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C19H18O5/c1-3-14(20)11-19(18(23)24,12(2)17(21)22)16-10-6-8-13-7-4-5-9-15(13)16/h4-10H,2-3,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyDFFNXVOYWCERAW-UHFFFAOYSA-N
XLogP3.17
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid?
The IUPAC name of 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid (CID 22289449) is 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid.
What is the SMILES notation for 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid?
The canonical SMILES for 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid is C=C(C(=O)O)C(CC(=O)CC)(C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid?
The InChIKey is DFFNXVOYWCERAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-3-14(20)11-19(18(23)24,12(2)17(21)22)16-10-6-8-13-7-4-5-9-15(13)16/h4-10H,2-3,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid?
3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid has a molecular weight of 326.35 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid is sourced from PubChem (CID 22289449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).