2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C15H18O3 — CID 19036380

IUPAC2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESC/C=C/CC1Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C15H18O3/c1-4-5-6-10-7-11-8-13(17-2)14(18-3)9-12(11)15(10)16/h4-5,8-10H,6-7H2,1-3H3/b5-4+
InChIKeyXQOVKGGYVPBNNJ-SNAWJCMRSA-N
MW246.31 g/mol
LogP3.03
Rot. Bonds4

About 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 19036380) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID19036380
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESC/C=C/CC1Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C15H18O3/c1-4-5-6-10-7-11-8-13(17-2)14(18-3)9-12(11)15(10)16/h4-5,8-10H,6-7H2,1-3H3/b5-4+
InChIKeyXQOVKGGYVPBNNJ-SNAWJCMRSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 19036380) is 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is C/C=C/CC1Cc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is XQOVKGGYVPBNNJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-5-6-10-7-11-8-13(17-2)14(18-3)9-12(11)15(10)16/h4-5,8-10H,6-7H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 246.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 19036380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).