(3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene

C9H13FO — CID 130384114

IUPAC(3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)F)COC
InChIInChI=1S/C9H13FO/c1-4-9(7-11-3)6-5-8(2)10/h4-6H,1,7H2,2-3H3/b8-5+,9-6+
InChIKeyMDYFMFCPQPDNII-XVYDYJIPSA-N
MW156.20 g/mol
LogP2.62
Rot. Bonds4

About (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene

(3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene (PubChem CID 130384114) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene
PubChem CID130384114
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)F)COC
InChIInChI=1S/C9H13FO/c1-4-9(7-11-3)6-5-8(2)10/h4-6H,1,7H2,2-3H3/b8-5+,9-6+
InChIKeyMDYFMFCPQPDNII-XVYDYJIPSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Methoxymethyl)cyclooctatetraene
CID 5370610
Lithium methoxymethylbenzene
CID 22382344
5-Fluoro-2-(methoxymethyl)cyclohexa-1,3-diene
CID 117790550
5-Fluoro-2-(1-methoxyethyl)cyclohexa-1,3-diene
CID 123170743
4-Fluoro-2-methoxy-3-methylhexa-1,3,5-triene
CID 123375815
2-Methoxy-4-(trifluoromethyl)hexa-1,3,5-triene
CID 123689160
2-(1-Fluoroethoxy)-5-methylhexa-1,3,5-triene
CID 123750418
(2Z,4Z)-1-fluoro-6-(3-methylbut-2-enoxy)hexa-2,4-diene
CID 134448744
ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene
CID 142198153
(2E,4Z)-1-(2-fluoroethoxy)-2,5-dimethylhepta-2,4-diene
CID 142309223
(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene
CID 142382018
(3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene
CID 142559833

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene (CID 130384114) is (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene is C=C/C(=C\C=C(/C)F)COC.
What is the InChIKey of (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene?
The InChIKey is MDYFMFCPQPDNII-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H13FO/c1-4-9(7-11-3)6-5-8(2)10/h4-6H,1,7H2,2-3H3/b8-5+,9-6+.
What are the key properties of (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene?
(3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene has a molecular weight of 156.20 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-fluoro-3-(methoxymethyl)hepta-1,3,5-triene is sourced from PubChem (CID 130384114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).