1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one

C10H13F3O — CID 21062442

IUPAC1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(C)(CC=C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-6-9(3,7-5-2)8(14)10(11,12)13/h4-5H,1-2,6-7H2,3H3
InChIKeyIXIYTQCDCOJUAQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.28
Rot. Bonds5

About 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one

1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one (PubChem CID 21062442) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one
PubChem CID21062442
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(C)(CC=C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-6-9(3,7-5-2)8(14)10(11,12)13/h4-5H,1-2,6-7H2,3H3
InChIKeyIXIYTQCDCOJUAQ-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethylhex-5-EN-2-one
CID 12604173
2-Allyl-1-trifluoromethylbutandione-1,3
CID 550413
1-Allyl-1,1,3,3-tetrakis(trifluoromethyl) acetone
CID 129806837
4-Fluoro-4-prop-2-enylhept-6-en-3-one
CID 138982016
1,1,1-Trifluoro-3,3,4-trimethyl-4-penten-2-one
CID 15182716
1,1,1,5,5,5-Hexafluoro-3,3-bis(prop-2-enyl)pentane-2,4-dione
CID 58705070
3-(Trifluoromethyl)hex-5-en-2-one
CID 85989638
5,6,6-Trifluoro-3-prop-2-enylhex-5-en-2-one
CID 88853531
1,1,1-Trifluoro-3,3-dimethylhepta-4,5-dien-2-one
CID 89210305
1,1,1-Trifluoro-3,3-dimethylpent-4-en-2-one
CID 89210308
4,4-Difluoro-2-methylhept-6-en-3-one
CID 89692567
4,4-Difluoro-5-methylhept-6-en-3-one
CID 141776018

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one (CID 21062442) is 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one is C=CCC(C)(CC=C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one?
The InChIKey is IXIYTQCDCOJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-4-6-9(3,7-5-2)8(14)10(11,12)13/h4-5H,1-2,6-7H2,3H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one?
1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one has a molecular weight of 206.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one is sourced from PubChem (CID 21062442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).