(3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane

C17H32F2 — CID 145471831

IUPAC(3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane
SMILESC=C/C(=C(\C=C/C)C(C)CC)C(C)(F)F.CC.CC
InChIInChI=1S/C13H20F2.2C2H6/c1-6-9-11(10(4)7-2)12(8-3)13(5,14)15;2*1-2/h6,8-10H,3,7H2,1-2,4-5H3;2*1-2H3/b9-6-,12-11-;;
InChIKeyHGNGIUVWWNYHEN-JKHAOOCNSA-N
MW274.44 g/mol
LogP6.80
Rot. Bonds5

About (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane

(3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane (PubChem CID 145471831) has the molecular formula C17H32F2 and a molecular weight of 274.44 g/mol. Its IUPAC name is (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane
PubChem CID145471831
Molecular FormulaC17H32F2
Molecular Weight274.44 g/mol
Exact Mass274.25
IUPAC Name(3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane
SMILESC=C/C(=C(\C=C/C)C(C)CC)C(C)(F)F.CC.CC
InChIInChI=1S/C13H20F2.2C2H6/c1-6-9-11(10(4)7-2)12(8-3)13(5,14)15;2*1-2/h6,8-10H,3,7H2,1-2,4-5H3;2*1-2H3/b9-6-,12-11-;;
InChIKeyHGNGIUVWWNYHEN-JKHAOOCNSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.44
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane
CID 143601857
(Z)-5-methyl-4-methylidenehept-2-ene
CID 142042502
(3E)-4-ethenyl-3-ethyl-5-methylhepta-1,3-diene
CID 143936258
(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-amine
CID 155693335
(E)-4-methyl-3-(trifluoromethyl)hex-2-ene
CID 162547345
(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene
CID 138486545
ethane;(3Z)-6-methyl-5-methylideneocta-1,3-diene;hydroiodide
CID 143199544
(4Z)-N-butan-2-ylhexa-1,4-dien-3-imine
CID 144693544
4-methylhex-1-en-3-one
CID 15724302
ethene;3-methyl-6-[(3Z,5Z)-3-methylhepta-1,3,5-trien-4-yl]dodecane
CID 144619694
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
(Z)-5-ethyl-4-ethylidenehept-2-ene
CID 58547926

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane?
The IUPAC name of (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane (CID 145471831) is (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane.
What is the SMILES notation for (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane?
The canonical SMILES for (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane is C=C/C(=C(\C=C/C)C(C)CC)C(C)(F)F.CC.CC.
What is the InChIKey of (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane?
The InChIKey is HGNGIUVWWNYHEN-JKHAOOCNSA-N. The full InChI is InChI=1S/C13H20F2.2C2H6/c1-6-9-11(10(4)7-2)12(8-3)13(5,14)15;2*1-2/h6,8-10H,3,7H2,1-2,4-5H3;2*1-2H3/b9-6-,12-11-;;.
What are the key properties of (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane?
(3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane has a molecular weight of 274.44 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane is sourced from PubChem (CID 145471831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).