1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane

C16H21F — CID 143763324

IUPAC1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane
SMILESC=C/C(=C\C)C(=CC)/C=C(\C(=C)C)C1(F)CC1
InChIInChI=1S/C16H21F/c1-6-13(7-2)14(8-3)11-15(12(4)5)16(17)9-10-16/h6-8,11H,1,4,9-10H2,2-3,5H3/b13-7+,14-8?,15-11+
InChIKeyIFGMWCQSILBVSB-NWEZZFIBSA-N
MW232.34 g/mol
LogP5.07
Rot. Bonds5

About 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane

1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane (PubChem CID 143763324) has the molecular formula C16H21F and a molecular weight of 232.34 g/mol. Its IUPAC name is 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane.

Molecular Properties

Compound Name1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane
PubChem CID143763324
Molecular FormulaC16H21F
Molecular Weight232.34 g/mol
Exact Mass232.16
IUPAC Name1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane
SMILESC=C/C(=C\C)C(=CC)/C=C(\C(=C)C)C1(F)CC1
InChIInChI=1S/C16H21F/c1-6-13(7-2)14(8-3)11-15(12(4)5)16(17)9-10-16/h6-8,11H,1,4,9-10H2,2-3,5H3/b13-7+,14-8?,15-11+
InChIKeyIFGMWCQSILBVSB-NWEZZFIBSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.34
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 143132046
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 142009215
(1E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine
CID 143763167
(3E,5E)-3-fluoro-5-prop-1-en-2-ylhepta-1,3,5-triene
CID 166713721
(3Z,6E)-6-ethenyl-2,3,4-trimethyl-5-methylideneocta-1,3,6-triene
CID 164855515
(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene
CID 144627695
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
acetylene;(2E,4Z,7Z)-7-N-methyl-4-[(3Z)-penta-1,3-dien-3-yl]-7-N-prop-1-en-2-ylnona-2,4,7-triene-2,7-diamine
CID 142583808
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
ethane;N-[(3E,5Z)-5-ethenylhepta-1,3,5-trien-4-yl]methanimine;2-methylpropane
CID 178046177
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143286508

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane?
The IUPAC name of 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane (CID 143763324) is 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane.
What is the SMILES notation for 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane?
The canonical SMILES for 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane is C=C/C(=C\C)C(=CC)/C=C(\C(=C)C)C1(F)CC1.
What is the InChIKey of 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane?
The InChIKey is IFGMWCQSILBVSB-NWEZZFIBSA-N. The full InChI is InChI=1S/C16H21F/c1-6-13(7-2)14(8-3)11-15(12(4)5)16(17)9-10-16/h6-8,11H,1,4,9-10H2,2-3,5H3/b13-7+,14-8?,15-11+.
What are the key properties of 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane?
1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane has a molecular weight of 232.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane is sourced from PubChem (CID 143763324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).