(4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene

C13H22F2 — CID 155183670

IUPAC(4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene
SMILESCC(C)=C/C(=C\C(C)C)C(C)CC(F)F
InChIInChI=1S/C13H22F2/c1-9(2)6-12(7-10(3)4)11(5)8-13(14)15/h6-7,9,11,13H,8H2,1-5H3/b12-6+
InChIKeyBGTCEEAQYKRWDS-WUXMJOGZSA-N
MW216.31 g/mol
LogP4.83
Rot. Bonds5

About (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene

(4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene (PubChem CID 155183670) has the molecular formula C13H22F2 and a molecular weight of 216.31 g/mol. Its IUPAC name is (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene.

Molecular Properties

Compound Name(4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene
PubChem CID155183670
Molecular FormulaC13H22F2
Molecular Weight216.31 g/mol
Exact Mass216.17
IUPAC Name(4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene
SMILESCC(C)=C/C(=C\C(C)C)C(C)CC(F)F
InChIInChI=1S/C13H22F2/c1-9(2)6-12(7-10(3)4)11(5)8-13(14)15/h6-7,9,11,13H,8H2,1-5H3/b12-6+
InChIKeyBGTCEEAQYKRWDS-WUXMJOGZSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene?
The IUPAC name of (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene (CID 155183670) is (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene.
What is the SMILES notation for (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene?
The canonical SMILES for (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene is CC(C)=C/C(=C\C(C)C)C(C)CC(F)F.
What is the InChIKey of (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene?
The InChIKey is BGTCEEAQYKRWDS-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H22F2/c1-9(2)6-12(7-10(3)4)11(5)8-13(14)15/h6-7,9,11,13H,8H2,1-5H3/b12-6+.
What are the key properties of (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene?
(4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene has a molecular weight of 216.31 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(4,4-difluorobutan-2-yl)-2,6-dimethylhepta-2,4-diene is sourced from PubChem (CID 155183670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).