1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene

C13H22F2O — CID 90932075

IUPAC1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene
SMILESCCC(=CC=COCC(C)(F)F)C(C)CC
InChIInChI=1S/C13H22F2O/c1-5-11(3)12(6-2)8-7-9-16-10-13(4,14)15/h7-9,11H,5-6,10H2,1-4H3
InChIKeyWQVTZPVOFHHCSS-UHFFFAOYSA-N
MW232.31 g/mol
LogP4.55
Rot. Bonds7

About 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene

1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene (PubChem CID 90932075) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene.

Molecular Properties

Compound Name1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene
PubChem CID90932075
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene
SMILESCCC(=CC=COCC(C)(F)F)C(C)CC
InChIInChI=1S/C13H22F2O/c1-5-11(3)12(6-2)8-7-9-16-10-13(4,14)15/h7-9,11H,5-6,10H2,1-4H3
InChIKeyWQVTZPVOFHHCSS-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 129804032
5-Fluoro-1-[4-(methoxymethylidene)cyclohexyl]cyclohexa-1,3-diene
CID 70866784
(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
CID 88267604
(3Z)-4-[(E)-1-fluoroprop-1-enyl]-8-methoxy-6-methyl-5-methylideneocta-1,3-diene
CID 88905328
8-Methyl-1-propan-2-yl-4-(2,2,2-trifluoroethoxy)cycloocta-1,3,5-triene
CID 91033486
2,3-Dimethyl-7-(2,2,2-trifluoroethoxy)undeca-1,6,9-triene
CID 91235536
ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene
CID 143342367
(2E,4Z)-3,8-dimethyl-6-methylidene-2-(trifluoromethoxy)nona-2,4-diene
CID 143344039
1-(Difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene
CID 143345609
(1E,6Z)-2-methyl-6-(2-methylpropyl)-1-(trifluoromethoxy)cyclonona-1,3,6-triene
CID 143346201
(1E,4Z)-5-[(Z)-1,2-difluoroethenyl]-1-ethoxy-6,9,10,13-tetramethyltetradeca-1,4-diene
CID 144455391
(1E,4Z)-5-[(Z)-1,2-difluoroethenyl]-1-ethoxy-6,9-dimethyldeca-1,4-diene
CID 144455392

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene?
The IUPAC name of 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene (CID 90932075) is 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene.
What is the SMILES notation for 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene?
The canonical SMILES for 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene is CCC(=CC=COCC(C)(F)F)C(C)CC.
What is the InChIKey of 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene?
The InChIKey is WQVTZPVOFHHCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O/c1-5-11(3)12(6-2)8-7-9-16-10-13(4,14)15/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene?
1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene has a molecular weight of 232.31 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene is sourced from PubChem (CID 90932075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).