2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one

C16H22O2 — CID 46901145

IUPAC2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one
SMILESCC(C)=CCCC1(C)CC=C2C(=O)CCC=C2O1
InChIInChI=1S/C16H22O2/c1-12(2)6-5-10-16(3)11-9-13-14(17)7-4-8-15(13)18-16/h6,8-9H,4-5,7,10-11H2,1-3H3
InChIKeyKVUHODMRKKVWIB-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.09
Rot. Bonds3

About 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one

2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one (PubChem CID 46901145) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one
PubChem CID46901145
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one
SMILESCC(C)=CCCC1(C)CC=C2C(=O)CCC=C2O1
InChIInChI=1S/C16H22O2/c1-12(2)6-5-10-16(3)11-9-13-14(17)7-4-8-15(13)18-16/h6,8-9H,4-5,7,10-11H2,1-3H3
InChIKeyKVUHODMRKKVWIB-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one (CID 46901145) is 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one is CC(C)=CCCC1(C)CC=C2C(=O)CCC=C2O1.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one?
The InChIKey is KVUHODMRKKVWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(2)6-5-10-16(3)11-9-13-14(17)7-4-8-15(13)18-16/h6,8-9H,4-5,7,10-11H2,1-3H3.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one?
2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one has a molecular weight of 246.35 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one is sourced from PubChem (CID 46901145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).