6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one

C14H22F2O — CID 10977691

IUPAC6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one
SMILESCCCCCCCC1=C(C)CCC(F)(F)C1=O
InChIInChI=1S/C14H22F2O/c1-3-4-5-6-7-8-12-11(2)9-10-14(15,16)13(12)17/h3-10H2,1-2H3
InChIKeyAECDAMQOKOMQNQ-UHFFFAOYSA-N
MW244.32 g/mol
LogP4.66
Rot. Bonds6

About 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one

6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one (PubChem CID 10977691) has the molecular formula C14H22F2O and a molecular weight of 244.32 g/mol. Its IUPAC name is 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one
PubChem CID10977691
Molecular FormulaC14H22F2O
Molecular Weight244.32 g/mol
Exact Mass244.16
IUPAC Name6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one
SMILESCCCCCCCC1=C(C)CCC(F)(F)C1=O
InChIInChI=1S/C14H22F2O/c1-3-4-5-6-7-8-12-11(2)9-10-14(15,16)13(12)17/h3-10H2,1-2H3
InChIKeyAECDAMQOKOMQNQ-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one?
The IUPAC name of 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one (CID 10977691) is 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one is CCCCCCCC1=C(C)CCC(F)(F)C1=O.
What is the InChIKey of 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one?
The InChIKey is AECDAMQOKOMQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O/c1-3-4-5-6-7-8-12-11(2)9-10-14(15,16)13(12)17/h3-10H2,1-2H3.
What are the key properties of 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one?
6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one has a molecular weight of 244.32 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-heptyl-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10977691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).