(4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane

C13H19FO — CID 123429547

IUPAC(4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane
SMILESC=CC=C(F)C=C(COCCC)C1CC1
InChIInChI=1S/C13H19FO/c1-3-5-13(14)9-12(11-6-7-11)10-15-8-4-2/h3,5,9,11H,1,4,6-8,10H2,2H3
InChIKeyNQWXGZLGTHLHDS-UHFFFAOYSA-N
MW210.29 g/mol
LogP3.79
Rot. Bonds7

About (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane

(4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane (PubChem CID 123429547) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane.

Molecular Properties

Compound Name(4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane
PubChem CID123429547
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name(4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane
SMILESC=CC=C(F)C=C(COCCC)C1CC1
InChIInChI=1S/C13H19FO/c1-3-5-13(14)9-12(11-6-7-11)10-15-8-4-2/h3,5,9,11H,1,4,6-8,10H2,2H3
InChIKeyNQWXGZLGTHLHDS-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 53.79
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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Related Compounds

5-ethenyl-6-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247343
2-Cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
CID 90924062
3-(2-Ethylidenepent-3-enoxymethyl)-2-fluorohexane
CID 123968081
(2E,4Z)-3-fluoro-1-methoxy-7-methyl-6-methylideneocta-2,4-diene
CID 129196380
(2E,4Z)-3-fluoro-1-methoxy-7-methyl-6-methylidenenona-2,4-diene
CID 129196432
[(3Z,5Z)-3-fluoro-2-methylhepta-1,3,5-trien-4-yl]oxymethylcyclopropane
CID 132240344
5-Fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
CID 138484399
(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene
CID 142308970
(2E,4Z,7Z,10E,12E)-5-(ethoxymethyl)-10-ethyl-3-fluoro-6,9-dimethyltetradeca-2,4,7,10,12-pentaene
CID 144367648
(2E,4Z)-3-fluoro-5-(methoxymethyl)-6-methylhepta-2,4-diene
CID 146335363
(3Z,5Z)-7-butoxy-4-ethyl-5,6-difluorohepta-1,3,5-triene
CID 155442193
[(3Z,8Z)-8-fluoro-7-methoxy-4-methyl-9-(trifluoromethyl)undeca-1,3,8,10-tetraen-2-yl]cyclopropane
CID 156283123

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane?
The IUPAC name of (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane (CID 123429547) is (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane.
What is the SMILES notation for (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane?
The canonical SMILES for (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane is C=CC=C(F)C=C(COCCC)C1CC1.
What is the InChIKey of (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane?
The InChIKey is NQWXGZLGTHLHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO/c1-3-5-13(14)9-12(11-6-7-11)10-15-8-4-2/h3,5,9,11H,1,4,6-8,10H2,2H3.
What are the key properties of (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane?
(4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane has a molecular weight of 210.29 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane is sourced from PubChem (CID 123429547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).