4-(difluoromethylidene)-2-methyloct-1-en-3-one

C10H14F2O — CID 10012699

IUPAC4-(difluoromethylidene)-2-methyloct-1-en-3-one
SMILESC=C(C)C(=O)C(CCCC)=C(F)F
InChIInChI=1S/C10H14F2O/c1-4-5-6-8(10(11)12)9(13)7(2)3/h2,4-6H2,1,3H3
InChIKeySZNHKLIHWHQMRN-UHFFFAOYSA-N
MW188.22 g/mol
LogP3.47
Rot. Bonds5

About 4-(difluoromethylidene)-2-methyloct-1-en-3-one

4-(difluoromethylidene)-2-methyloct-1-en-3-one (PubChem CID 10012699) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(difluoromethylidene)-2-methyloct-1-en-3-one.

Molecular Properties

Compound Name4-(difluoromethylidene)-2-methyloct-1-en-3-one
PubChem CID10012699
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(difluoromethylidene)-2-methyloct-1-en-3-one
SMILESC=C(C)C(=O)C(CCCC)=C(F)F
InChIInChI=1S/C10H14F2O/c1-4-5-6-8(10(11)12)9(13)7(2)3/h2,4-6H2,1,3H3
InChIKeySZNHKLIHWHQMRN-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylidene)-2-methyloct-1-en-3-one?
The IUPAC name of 4-(difluoromethylidene)-2-methyloct-1-en-3-one (CID 10012699) is 4-(difluoromethylidene)-2-methyloct-1-en-3-one.
What is the SMILES notation for 4-(difluoromethylidene)-2-methyloct-1-en-3-one?
The canonical SMILES for 4-(difluoromethylidene)-2-methyloct-1-en-3-one is C=C(C)C(=O)C(CCCC)=C(F)F.
What is the InChIKey of 4-(difluoromethylidene)-2-methyloct-1-en-3-one?
The InChIKey is SZNHKLIHWHQMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O/c1-4-5-6-8(10(11)12)9(13)7(2)3/h2,4-6H2,1,3H3.
What are the key properties of 4-(difluoromethylidene)-2-methyloct-1-en-3-one?
4-(difluoromethylidene)-2-methyloct-1-en-3-one has a molecular weight of 188.22 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylidene)-2-methyloct-1-en-3-one is sourced from PubChem (CID 10012699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).