(3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene

C11H16F2O — CID 169200710

IUPAC(3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)OC(F)F)C(C)C
InChIInChI=1S/C11H16F2O/c1-5-10(8(2)3)7-6-9(4)14-11(12)13/h5-8,11H,1H2,2-4H3/b9-6+,10-7+
InChIKeyQJMQMNKWIIYZIG-KZZDLZNXSA-N
MW202.24 g/mol
LogP3.90
Rot. Bonds5

About (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene

(3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene (PubChem CID 169200710) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene
PubChem CID169200710
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name(3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)OC(F)F)C(C)C
InChIInChI=1S/C11H16F2O/c1-5-10(8(2)3)7-6-9(4)14-11(12)13/h5-8,11H,1H2,2-4H3/b9-6+,10-7+
InChIKeyQJMQMNKWIIYZIG-KZZDLZNXSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 53.90
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

1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
(5R)-2-fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 66580607
(5S)-5-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68330515
(6S)-6-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68348284
3-Ethyl-2-fluoro-1-methoxy-5,6-dimethylcyclohexa-1,3-diene
CID 68381402
1-Methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70262540
4-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 70331713
6-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 77487276
5-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 89313764
(6R)-4-fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 89313771
(6R)-1-(difluoromethoxy)-6-methylcyclohexa-1,3-diene
CID 89339975

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene (CID 169200710) is (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene is C=C/C(=C\C=C(/C)OC(F)F)C(C)C.
What is the InChIKey of (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene?
The InChIKey is QJMQMNKWIIYZIG-KZZDLZNXSA-N. The full InChI is InChI=1S/C11H16F2O/c1-5-10(8(2)3)7-6-9(4)14-11(12)13/h5-8,11H,1H2,2-4H3/b9-6+,10-7+.
What are the key properties of (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene?
(3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene has a molecular weight of 202.24 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(difluoromethoxy)-3-propan-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 169200710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).