1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane

C16H29FO — CID 90464674

IUPAC1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane
SMILESCCCCOC(CC)C1CCC(/C=C/CF)CC1
InChIInChI=1S/C16H29FO/c1-3-5-13-18-16(4-2)15-10-8-14(9-11-15)7-6-12-17/h6-7,14-16H,3-5,8-13H2,1-2H3/b7-6+
InChIKeyGUCBQJNDRBAQLN-VOTSOKGWSA-N
MW256.40 g/mol
LogP4.91
Rot. Bonds8

About 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane

1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane (PubChem CID 90464674) has the molecular formula C16H29FO and a molecular weight of 256.40 g/mol. Its IUPAC name is 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane.

Molecular Properties

Compound Name1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane
PubChem CID90464674
Molecular FormulaC16H29FO
Molecular Weight256.40 g/mol
Exact Mass256.22
IUPAC Name1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane
SMILESCCCCOC(CC)C1CCC(/C=C/CF)CC1
InChIInChI=1S/C16H29FO/c1-3-5-13-18-16(4-2)15-10-8-14(9-11-15)7-6-12-17/h6-7,14-16H,3-5,8-13H2,1-2H3/b7-6+
InChIKeyGUCBQJNDRBAQLN-VOTSOKGWSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane?
The IUPAC name of 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane (CID 90464674) is 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane.
What is the SMILES notation for 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane?
The canonical SMILES for 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane is CCCCOC(CC)C1CCC(/C=C/CF)CC1.
What is the InChIKey of 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane?
The InChIKey is GUCBQJNDRBAQLN-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H29FO/c1-3-5-13-18-16(4-2)15-10-8-14(9-11-15)7-6-12-17/h6-7,14-16H,3-5,8-13H2,1-2H3/b7-6+.
What are the key properties of 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane?
1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane has a molecular weight of 256.40 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane is sourced from PubChem (CID 90464674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).