4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene

C44H78O — CID 139803814

IUPAC4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
SMILESCCCCCCC1CCC(CCCC2CC=C(COCC3=CCC(CCCC4CCC(CCCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H78O/c1-3-5-7-9-13-37-19-23-39(24-20-37)15-11-17-41-27-31-43(32-28-41)35-45-36-44-33-29-42(30-34-44)18-12-16-40-25-21-38(22-26-40)14-10-8-6-4-2/h31,33,37-42H,3-30,32,34-36H2,1-2H3
InChIKeyAGYNVEDWXFTECH-UHFFFAOYSA-N
MW623.11 g/mol
LogP14.35
Rot. Bonds22

About 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene

4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene (PubChem CID 139803814) has the molecular formula C44H78O and a molecular weight of 623.11 g/mol. Its IUPAC name is 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene.

Molecular Properties

Compound Name4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
PubChem CID139803814
Molecular FormulaC44H78O
Molecular Weight623.11 g/mol
Exact Mass622.61
IUPAC Name4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
SMILESCCCCCCC1CCC(CCCC2CC=C(COCC3=CCC(CCCC4CCC(CCCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H78O/c1-3-5-7-9-13-37-19-23-39(24-20-37)15-11-17-41-27-31-43(32-28-41)35-45-36-44-33-29-42(30-34-44)18-12-16-40-25-21-38(22-26-40)14-10-8-6-4-2/h31,33,37-42H,3-30,32,34-36H2,1-2H3
InChIKeyAGYNVEDWXFTECH-UHFFFAOYSA-N
XLogP14.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 514.35
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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Related Compounds

4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803732
4-[4-(4-heptylcyclohexyl)butyl]-1-[6-[6-[4-[4-(4-heptylcyclohexyl)butyl]cyclohexen-1-yl]hexoxy]hexyl]cyclohexene
CID 139803872
4-[3-(4-propylcyclohexyl)propyl]-1-[3-[3-[4-[3-(4-propylcyclohexyl)propyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
CID 139803689
1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202
1-(2-cycloheptylethyl)-4-hexylcycloheptene
CID 91180129
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
CID 19987993
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
octadecane;pentadecylcyclopropane
CID 173301851

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene?
The IUPAC name of 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene (CID 139803814) is 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene.
What is the SMILES notation for 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene?
The canonical SMILES for 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene is CCCCCCC1CCC(CCCC2CC=C(COCC3=CCC(CCCC4CCC(CCCCCC)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene?
The InChIKey is AGYNVEDWXFTECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O/c1-3-5-7-9-13-37-19-23-39(24-20-37)15-11-17-41-27-31-43(32-28-41)35-45-36-44-33-29-42(30-34-44)18-12-16-40-25-21-38(22-26-40)14-10-8-6-4-2/h31,33,37-42H,3-30,32,34-36H2,1-2H3.
What are the key properties of 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene?
4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene has a molecular weight of 623.11 g/mol, XLogP of 14.35, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene is sourced from PubChem (CID 139803814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).