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

C29H48F2O — CID 20599715

IUPAC2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane
SMILESC/C=C/C1CCC(CCCCC2CCC(C3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C29H48F2O/c1-2-7-23-12-14-24(15-13-23)8-3-4-10-26-18-21-28(32-22-26)27-19-16-25(17-20-27)9-5-6-11-29(30)31/h2,7,11,23-28H,3-6,8-10,12-22H2,1H3/b7-2+
InChIKeyMNOLEHOBZBLILB-FARCUNLSSA-N
MW450.70 g/mol
LogP9.48
Rot. Bonds11

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

2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane (PubChem CID 20599715) has the molecular formula C29H48F2O and a molecular weight of 450.70 g/mol. Its IUPAC name is 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane.

Molecular Properties

Compound Name2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane
PubChem CID20599715
Molecular FormulaC29H48F2O
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane
SMILESC/C=C/C1CCC(CCCCC2CCC(C3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C29H48F2O/c1-2-7-23-12-14-24(15-13-23)8-3-4-10-26-18-21-28(32-22-26)27-19-16-25(17-20-27)9-5-6-11-29(30)31/h2,7,11,23-28H,3-6,8-10,12-22H2,1H3/b7-2+
InChIKeyMNOLEHOBZBLILB-FARCUNLSSA-N
XLogP9.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 59.48
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 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane with MolForge

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Launch Full Analysis

Related Compounds

1-(difluoromethoxy)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 18657538
1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
CID 18657553
1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
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-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane?
The IUPAC name of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane (CID 20599715) is 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane.
What is the SMILES notation for 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane?
The canonical SMILES for 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane is C/C=C/C1CCC(CCCCC2CCC(C3CCC(CCCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane?
The InChIKey is MNOLEHOBZBLILB-FARCUNLSSA-N. The full InChI is InChI=1S/C29H48F2O/c1-2-7-23-12-14-24(15-13-23)8-3-4-10-26-18-21-28(32-22-26)27-19-16-25(17-20-27)9-5-6-11-29(30)31/h2,7,11,23-28H,3-6,8-10,12-22H2,1H3/b7-2+.
What are the key properties of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane?
2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane has a molecular weight of 450.70 g/mol, XLogP of 9.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane is sourced from PubChem (CID 20599715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).