4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one

C14H20O2 — CID 170742911

IUPAC4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC(C)=CC1CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C14H20O2/c1-9(2)7-11-8-10(3)14-12(15)5-4-6-13(14)16-11/h7,10-11H,4-6,8H2,1-3H3
InChIKeyRTAPFFLEMGBMHB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds1

About 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one

4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 170742911) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID170742911
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC(C)=CC1CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C14H20O2/c1-9(2)7-11-8-10(3)14-12(15)5-4-6-13(14)16-11/h7,10-11H,4-6,8H2,1-3H3
InChIKeyRTAPFFLEMGBMHB-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.38
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 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one (CID 170742911) is 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one is CC(C)=CC1CC(C)C2=C(CCCC2=O)O1.
What is the InChIKey of 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is RTAPFFLEMGBMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)7-11-8-10(3)14-12(15)5-4-6-13(14)16-11/h7,10-11H,4-6,8H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 220.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 170742911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).