5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane

C27H44F2O — CID 20599971

IUPAC5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(CCCCC3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C27H44F2O/c1-2-5-26-18-17-25(20-30-26)24-15-12-22(13-16-24)7-4-3-6-21-8-10-23(11-9-21)14-19-27(28)29/h2,5,19,21-26H,3-4,6-18,20H2,1H3/b5-2+
InChIKeyNDZPGJWNCQPBDK-GORDUTHDSA-N
MW422.64 g/mol
LogP8.70
Rot. Bonds9

About 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane

5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 20599971) has the molecular formula C27H44F2O and a molecular weight of 422.64 g/mol. Its IUPAC name is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
PubChem CID20599971
Molecular FormulaC27H44F2O
Molecular Weight422.64 g/mol
Exact Mass422.34
IUPAC Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(CCCCC3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C27H44F2O/c1-2-5-26-18-17-25(20-30-26)24-15-12-22(13-16-24)7-4-3-6-21-8-10-23(11-9-21)14-19-27(28)29/h2,5,19,21-26H,3-4,6-18,20H2,1H3/b5-2+
InChIKeyNDZPGJWNCQPBDK-GORDUTHDSA-N
XLogP8.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 58.70
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'}

Analyze 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane with MolForge

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Related Compounds

(2r,4r,4Ar,7r,8ar)-4-fluro-4,7-dimethyl-2-((e)-prop-1-en-1-yl)octahydro-2h-chromene
CID 154573994
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
2-(2,2-Difluoroethenyl)-5-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]oxane
CID 20599452
2-(2,2-Difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
CID 20599454
2-(2,2-Difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane
CID 20599458
2-(2,2-Difluoroethenyl)-5-[4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]ethyl]cyclohexyl]oxane
CID 20599459

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
The IUPAC name of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane (CID 20599971) is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(C2CCC(CCCCC3CCC(CC=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
The InChIKey is NDZPGJWNCQPBDK-GORDUTHDSA-N. The full InChI is InChI=1S/C27H44F2O/c1-2-5-26-18-17-25(20-30-26)24-15-12-22(13-16-24)7-4-3-6-21-8-10-23(11-9-21)14-19-27(28)29/h2,5,19,21-26H,3-4,6-18,20H2,1H3/b5-2+.
What are the key properties of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 422.64 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 20599971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).