1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one

C12H19F3O2 — CID 162602306

IUPAC1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one
SMILESC=C(C(=O)CCCCCC)C(OC)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-4-5-6-7-8-10(16)9(2)11(17-3)12(13,14)15/h11H,2,4-8H2,1,3H3
InChIKeyNXXUUDONGBFUHQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.66
Rot. Bonds8

About 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one

1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one (PubChem CID 162602306) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one
PubChem CID162602306
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one
SMILESC=C(C(=O)CCCCCC)C(OC)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-4-5-6-7-8-10(16)9(2)11(17-3)12(13,14)15/h11H,2,4-8H2,1,3H3
InChIKeyNXXUUDONGBFUHQ-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one?
The IUPAC name of 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one (CID 162602306) is 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one?
The canonical SMILES for 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one is C=C(C(=O)CCCCCC)C(OC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one?
The InChIKey is NXXUUDONGBFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-4-5-6-7-8-10(16)9(2)11(17-3)12(13,14)15/h11H,2,4-8H2,1,3H3.
What are the key properties of 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one?
1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one has a molecular weight of 252.28 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methoxy-3-methylidenedecan-4-one is sourced from PubChem (CID 162602306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).