2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one

C14H16O2 — CID 154720213

IUPAC2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one
SMILESC=CC(C)C1Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C14H16O2/c1-4-9(2)13-8-10-7-11(16-3)5-6-12(10)14(13)15/h4-7,9,13H,1,8H2,2-3H3
InChIKeyWURNEXPJFCMPJC-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.87
Rot. Bonds3

About 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one

2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 154720213) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one
PubChem CID154720213
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one
SMILESC=CC(C)C1Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C14H16O2/c1-4-9(2)13-8-10-7-11(16-3)5-6-12(10)14(13)15/h4-7,9,13H,1,8H2,2-3H3
InChIKeyWURNEXPJFCMPJC-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
2-(1-hydroxyethyl)-6-methoxy-2,3-dihydroinden-1-one
CID 90078933
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
7-methoxy-3-methyl-2,3-dihydro-1H-isoquinolin-4-one
CID 134913718
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
2-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2,3-dihydroinden-1-one
CID 143038884
(5S,11S)-2,8-dimethoxy-5,11-dimethyl-5,6,11,12-tetrahydrochrysene
CID 10543706

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one (CID 154720213) is 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one is C=CC(C)C1Cc2cc(OC)ccc2C1=O.
What is the InChIKey of 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is WURNEXPJFCMPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-9(2)13-8-10-7-11(16-3)5-6-12(10)14(13)15/h4-7,9,13H,1,8H2,2-3H3.
What are the key properties of 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one?
2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 154720213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).