(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one

C13H17F3O2 — CID 163836093

IUPAC(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one
SMILESC/C=C(\C=C/CC(F)(F)F)C(=O)CC1CCCO1
InChIInChI=1S/C13H17F3O2/c1-2-10(5-3-7-13(14,15)16)12(17)9-11-6-4-8-18-11/h2-3,5,11H,4,6-9H2,1H3/b5-3-,10-2+
InChIKeyOHWKUJOWVJMKRD-PIZCBYHISA-N
MW262.27 g/mol
LogP3.58
Rot. Bonds5

About (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one

(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one (PubChem CID 163836093) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one.

Molecular Properties

Compound Name(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one
PubChem CID163836093
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one
SMILESC/C=C(\C=C/CC(F)(F)F)C(=O)CC1CCCO1
InChIInChI=1S/C13H17F3O2/c1-2-10(5-3-7-13(14,15)16)12(17)9-11-6-4-8-18-11/h2-3,5,11H,4,6-9H2,1H3/b5-3-,10-2+
InChIKeyOHWKUJOWVJMKRD-PIZCBYHISA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[5-Oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate
CID 174707112
1-(Cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206642
1-(Cyclopenten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206646
1-(Cyclopenten-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206647
1-(Cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206649
1-(Cyclohepten-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206650
1-(Cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 106652310
1-(Cycloocten-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113860352
1-(Cyclopenten-1-yl)-2-(oxolan-2-yl)ethanone
CID 65154590
4-Methyl-1-(oxolan-2-yl)pent-3-en-2-one
CID 79190475

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one?
The IUPAC name of (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one (CID 163836093) is (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one.
What is the SMILES notation for (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one?
The canonical SMILES for (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one is C/C=C(\C=C/CC(F)(F)F)C(=O)CC1CCCO1.
What is the InChIKey of (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one?
The InChIKey is OHWKUJOWVJMKRD-PIZCBYHISA-N. The full InChI is InChI=1S/C13H17F3O2/c1-2-10(5-3-7-13(14,15)16)12(17)9-11-6-4-8-18-11/h2-3,5,11H,4,6-9H2,1H3/b5-3-,10-2+.
What are the key properties of (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one?
(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one has a molecular weight of 262.27 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one is sourced from PubChem (CID 163836093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).