(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene

C9H13FO — CID 143367973

IUPAC(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene
SMILESC=C(F)/C(=C\C=C(C)C)OC
InChIInChI=1S/C9H13FO/c1-7(2)5-6-9(11-4)8(3)10/h5-6H,3H2,1-2,4H3/b9-6+
InChIKeyKUKUVXDCMGYFAT-RMKNXTFCSA-N
MW156.20 g/mol
LogP2.97
Rot. Bonds3

About (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene

(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene (PubChem CID 143367973) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene
PubChem CID143367973
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene
SMILESC=C(F)/C(=C\C=C(C)C)OC
InChIInChI=1S/C9H13FO/c1-7(2)5-6-9(11-4)8(3)10/h5-6H,3H2,1-2,4H3/b9-6+
InChIKeyKUKUVXDCMGYFAT-RMKNXTFCSA-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

(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
CID 139376911
(3E)-5-fluoro-3-methoxyhexa-1,3,5-trien-2-amine
CID 146382961
3-fluorobut-3-en-2-one
CID 158766969
fluoromethane;2-methoxyprop-1-ene
CID 143721713
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene
CID 87088644
(3E)-3-methoxy-2-methyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 178140699
hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium
CID 170047355
(3E)-2,3-difluoro-5-methoxyhexa-1,3,5-triene
CID 145066149
3-chloro-4-methoxy-7-methylocta-1,4,6-triene
CID 123326169
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CID 1268111

Frequently Asked Questions

What is the IUPAC name of (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene (CID 143367973) is (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene is C=C(F)/C(=C\C=C(C)C)OC.
What is the InChIKey of (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene?
The InChIKey is KUKUVXDCMGYFAT-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H13FO/c1-7(2)5-6-9(11-4)8(3)10/h5-6H,3H2,1-2,4H3/b9-6+.
What are the key properties of (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene?
(3E)-2-fluoro-3-methoxy-6-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 (3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 143367973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).