1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane

C21H29F — CID 145066099

IUPAC1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane
SMILESC=C/C=C(\C=C/CF)C(/C=C\CC1CCC(C)CC1)=C/C=C
InChIInChI=1S/C21H29F/c1-4-8-20(21(9-5-2)12-7-17-22)11-6-10-19-15-13-18(3)14-16-19/h4-9,11-12,18-19H,1-2,10,13-17H2,3H3/b11-6-,12-7-,20-8+,21-9+
InChIKeyTYFNJHYZMNZKEV-GXNDTATCSA-N
MW300.46 g/mol
LogP6.51
Rot. Bonds8

About 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane

1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane (PubChem CID 145066099) has the molecular formula C21H29F and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane
PubChem CID145066099
Molecular FormulaC21H29F
Molecular Weight300.46 g/mol
Exact Mass300.23
IUPAC Name1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane
SMILESC=C/C=C(\C=C/CF)C(/C=C\CC1CCC(C)CC1)=C/C=C
InChIInChI=1S/C21H29F/c1-4-8-20(21(9-5-2)12-7-17-22)11-6-10-19-15-13-18(3)14-16-19/h4-9,11-12,18-19H,1-2,10,13-17H2,3H3/b11-6-,12-7-,20-8+,21-9+
InChIKeyTYFNJHYZMNZKEV-GXNDTATCSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.46
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane?
The IUPAC name of 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane (CID 145066099) is 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane?
The canonical SMILES for 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane is C=C/C=C(\C=C/CF)C(/C=C\CC1CCC(C)CC1)=C/C=C.
What is the InChIKey of 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane?
The InChIKey is TYFNJHYZMNZKEV-GXNDTATCSA-N. The full InChI is InChI=1S/C21H29F/c1-4-8-20(21(9-5-2)12-7-17-22)11-6-10-19-15-13-18(3)14-16-19/h4-9,11-12,18-19H,1-2,10,13-17H2,3H3/b11-6-,12-7-,20-8+,21-9+.
What are the key properties of 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane?
1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane has a molecular weight of 300.46 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E,5E)-5-[(Z)-3-fluoroprop-1-enyl]-4-prop-2-enylideneocta-2,5,7-trienyl]-4-methylcyclohexane is sourced from PubChem (CID 145066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).