(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene

C9H14F2O — CID 130390103

IUPAC(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene
SMILESC=C/C(C)=C\CCOCC(F)F
InChIInChI=1S/C9H14F2O/c1-3-8(2)5-4-6-12-7-9(10)11/h3,5,9H,1,4,6-7H2,2H3/b8-5-
InChIKeyMFTXUMZMEVVDJA-YVMONPNESA-N
MW176.21 g/mol
LogP2.79
Rot. Bonds6

About (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene

(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene (PubChem CID 130390103) has the molecular formula C9H14F2O and a molecular weight of 176.21 g/mol. Its IUPAC name is (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene.

Molecular Properties

Compound Name(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene
PubChem CID130390103
Molecular FormulaC9H14F2O
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene
SMILESC=C/C(C)=C\CCOCC(F)F
InChIInChI=1S/C9H14F2O/c1-3-8(2)5-4-6-12-7-9(10)11/h3,5,9H,1,4,6-7H2,2H3/b8-5-
InChIKeyMFTXUMZMEVVDJA-YVMONPNESA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene?
The IUPAC name of (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene (CID 130390103) is (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene.
What is the SMILES notation for (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene?
The canonical SMILES for (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene is C=C/C(C)=C\CCOCC(F)F.
What is the InChIKey of (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene?
The InChIKey is MFTXUMZMEVVDJA-YVMONPNESA-N. The full InChI is InChI=1S/C9H14F2O/c1-3-8(2)5-4-6-12-7-9(10)11/h3,5,9H,1,4,6-7H2,2H3/b8-5-.
What are the key properties of (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene?
(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene has a molecular weight of 176.21 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene is sourced from PubChem (CID 130390103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).