(2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate

C17H16O2 — CID 10800798

IUPAC(2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate
SMILESC=CC(=C)C(OC(C)=O)c1cccc2ccccc12
InChIInChI=1S/C17H16O2/c1-4-12(2)17(19-13(3)18)16-11-7-9-14-8-5-6-10-15(14)16/h4-11,17H,1-2H2,3H3
InChIKeyFXNOZTXCVJRGMW-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.19
Rot. Bonds4

About (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate

(2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate (PubChem CID 10800798) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate.

Molecular Properties

Compound Name(2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate
PubChem CID10800798
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate
SMILESC=CC(=C)C(OC(C)=O)c1cccc2ccccc12
InChIInChI=1S/C17H16O2/c1-4-12(2)17(19-13(3)18)16-11-7-9-14-8-5-6-10-15(14)16/h4-11,17H,1-2H2,3H3
InChIKeyFXNOZTXCVJRGMW-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate?
The IUPAC name of (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate (CID 10800798) is (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate.
What is the SMILES notation for (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate?
The canonical SMILES for (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate is C=CC(=C)C(OC(C)=O)c1cccc2ccccc12.
What is the InChIKey of (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate?
The InChIKey is FXNOZTXCVJRGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-4-12(2)17(19-13(3)18)16-11-7-9-14-8-5-6-10-15(14)16/h4-11,17H,1-2H2,3H3.
What are the key properties of (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate?
(2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate has a molecular weight of 252.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-1-naphthalen-1-ylbut-3-enyl) acetate is sourced from PubChem (CID 10800798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).