2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one

C16H24O4 — CID 162899975

IUPAC2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCCC(=O)C1CCC2=C(CC(O)CC2=O)O1
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-13(18)15-8-7-12-14(19)9-11(17)10-16(12)20-15/h11,15,17H,2-10H2,1H3
InChIKeyKERJAKAVUGWYGC-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.68
Rot. Bonds6

About 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one

2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 162899975) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID162899975
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCCC(=O)C1CCC2=C(CC(O)CC2=O)O1
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-13(18)15-8-7-12-14(19)9-11(17)10-16(12)20-15/h11,15,17H,2-10H2,1H3
InChIKeyKERJAKAVUGWYGC-UHFFFAOYSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one (CID 162899975) is 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCCCC(=O)C1CCC2=C(CC(O)CC2=O)O1.
What is the InChIKey of 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is KERJAKAVUGWYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-4-5-6-13(18)15-8-7-12-14(19)9-11(17)10-16(12)20-15/h11,15,17H,2-10H2,1H3.
What are the key properties of 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 280.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptanoyl-7-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 162899975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).