2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one

C14H20O2 — CID 170742884

IUPAC2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC=C(C)C1CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C14H20O2/c1-4-9(2)13-8-10(3)14-11(15)6-5-7-12(14)16-13/h4,10,13H,5-8H2,1-3H3
InChIKeyPCFDXVZODQBKLO-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds1

About 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one

2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 170742884) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID170742884
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC=C(C)C1CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C14H20O2/c1-4-9(2)13-8-10(3)14-11(15)6-5-7-12(14)16-13/h4,10,13H,5-8H2,1-3H3
InChIKeyPCFDXVZODQBKLO-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 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 170742884) is 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is CC=C(C)C1CC(C)C2=C(CCCC2=O)O1.
What is the InChIKey of 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is PCFDXVZODQBKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-9(2)13-8-10(3)14-11(15)6-5-7-12(14)16-13/h4,10,13H,5-8H2,1-3H3.
What are the key properties of 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-but-2-en-2-yl-4-methyl-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 2-but-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 170742884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).