3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene

C9H13FO — CID 123797230

IUPAC3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene
SMILESC=C(C)C(F)=CC(=CC)OC
InChIInChI=1S/C9H13FO/c1-5-8(11-4)6-9(10)7(2)3/h5-6H,2H2,1,3-4H3
InChIKeyZWDUWFNGQGLQPD-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.97
Rot. Bonds3

About 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene

3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene (PubChem CID 123797230) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene
PubChem CID123797230
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene
SMILESC=C(C)C(F)=CC(=CC)OC
InChIInChI=1S/C9H13FO/c1-5-8(11-4)6-9(10)7(2)3/h5-6H,2H2,1,3-4H3
InChIKeyZWDUWFNGQGLQPD-UHFFFAOYSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.97
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

Magnesium bromide 4-methoxy-3,5-dimethylbenzen-1-ide (1/1/1)
CID 12914311
2,2,4,6-Tetramethyl-2H-pyran
CID 12240309
3-Methoxycyclohepta-1,3,5-triene
CID 12570344
Lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide
CID 135082765
Lithium 1-methoxy-4-methylbenzene-6-ide
CID 10887914
Magnesium bromide 4-methoxy-2-methylbenzen-1-ide (1/1/1)
CID 10933159
Lithium 1-methoxy-3-methylbenzene-4-ide
CID 14790499
Lithium 1-methoxy-3,5-dimethylbenzene-4-ide
CID 14943724
2,4-Dimethyl-6-methylidenepyran
CID 20660053
2-(6-Methylhepta-2,5-dien-2-yl)oxirene
CID 54175100
Methoxydimethyloctadiene
CID 87220842
3-Methoxy-1-methyl-1,3-cyclohexadiene
CID 145334

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene?
The IUPAC name of 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene (CID 123797230) is 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene.
What is the SMILES notation for 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene?
The canonical SMILES for 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene is C=C(C)C(F)=CC(=CC)OC.
What is the InChIKey of 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene?
The InChIKey is ZWDUWFNGQGLQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-5-8(11-4)6-9(10)7(2)3/h5-6H,2H2,1,3-4H3.
What are the key properties of 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene?
3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene has a molecular weight of 156.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 123797230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).