[(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate

C17H18O2 — CID 89133083

IUPAC[(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate
SMILESC=C1/C(=C\C=C/C)C(COC(C)=O)c2ccccc21
InChIInChI=1S/C17H18O2/c1-4-5-8-15-12(2)14-9-6-7-10-16(14)17(15)11-19-13(3)18/h4-10,17H,2,11H2,1,3H3/b5-4-,15-8+
InChIKeyNKBFCFFVXSVMKH-DAXCDELTSA-N
MW254.33 g/mol
LogP3.86
Rot. Bonds3

About [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate

[(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate (PubChem CID 89133083) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate.

Molecular Properties

Compound Name[(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate
PubChem CID89133083
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name[(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate
SMILESC=C1/C(=C\C=C/C)C(COC(C)=O)c2ccccc21
InChIInChI=1S/C17H18O2/c1-4-5-8-15-12(2)14-9-6-7-10-16(14)17(15)11-19-13(3)18/h4-10,17H,2,11H2,1,3H3/b5-4-,15-8+
InChIKeyNKBFCFFVXSVMKH-DAXCDELTSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate?
The IUPAC name of [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate (CID 89133083) is [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate.
What is the SMILES notation for [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate?
The canonical SMILES for [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate is C=C1/C(=C\C=C/C)C(COC(C)=O)c2ccccc21.
What is the InChIKey of [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate?
The InChIKey is NKBFCFFVXSVMKH-DAXCDELTSA-N. The full InChI is InChI=1S/C17H18O2/c1-4-5-8-15-12(2)14-9-6-7-10-16(14)17(15)11-19-13(3)18/h4-10,17H,2,11H2,1,3H3/b5-4-,15-8+.
What are the key properties of [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate?
[(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate has a molecular weight of 254.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(Z)-but-2-enylidene]-3-methylidene-1H-inden-1-yl]methyl acetate is sourced from PubChem (CID 89133083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).