4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene

C44H78O — CID 139803699

IUPAC4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
SMILESCCC(C)CCCC1CCC(C2CC=C(CCCOCCCC3=CCC(C4CCC(CCCC(C)CC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H78O/c1-5-35(3)11-7-13-37-17-25-41(26-18-37)43-29-21-39(22-30-43)15-9-33-45-34-10-16-40-23-31-44(32-24-40)42-27-19-38(20-28-42)14-8-12-36(4)6-2/h21,23,35-38,41-44H,5-20,22,24-34H2,1-4H3
InChIKeyXATDYMJYJSXNKH-UHFFFAOYSA-N
MW623.11 g/mol
LogP14.06
Rot. Bonds20

About 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene

4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene (PubChem CID 139803699) has the molecular formula C44H78O and a molecular weight of 623.11 g/mol. Its IUPAC name is 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene.

Molecular Properties

Compound Name4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
PubChem CID139803699
Molecular FormulaC44H78O
Molecular Weight623.11 g/mol
Exact Mass622.61
IUPAC Name4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
SMILESCCC(C)CCCC1CCC(C2CC=C(CCCOCCCC3=CCC(C4CCC(CCCC(C)CC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H78O/c1-5-35(3)11-7-13-37-17-25-41(26-18-37)43-29-21-39(22-30-43)15-9-33-45-34-10-16-40-23-31-44(32-24-40)42-27-19-38(20-28-42)14-8-12-36(4)6-2/h21,23,35-38,41-44H,5-20,22,24-34H2,1-4H3
InChIKeyXATDYMJYJSXNKH-UHFFFAOYSA-N
XLogP14.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 514.06
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-propan-2-ylcyclohexyl)-1-[3-[3-[4-(4-propan-2-ylcyclohexyl)cyclohexen-1-yl]propoxy]propyl]cyclohexene
CID 139803797
4-[3-(4-propylcyclohexyl)propyl]-1-[3-[3-[4-[3-(4-propylcyclohexyl)propyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
CID 139803689
4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803732
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235
4-[4-(4-heptylcyclohexyl)butyl]-1-[6-[6-[4-[4-(4-heptylcyclohexyl)butyl]cyclohexen-1-yl]hexoxy]hexyl]cyclohexene
CID 139803872
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930
1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
1-but-3-enyl-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexene
CID 21464605
7-methylnonylcyclopropane
CID 123906260
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
CID 19988191

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
The IUPAC name of 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene (CID 139803699) is 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene.
What is the SMILES notation for 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
The canonical SMILES for 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene is CCC(C)CCCC1CCC(C2CC=C(CCCOCCCC3=CCC(C4CCC(CCCC(C)CC)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
The InChIKey is XATDYMJYJSXNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O/c1-5-35(3)11-7-13-37-17-25-41(26-18-37)43-29-21-39(22-30-43)15-9-33-45-34-10-16-40-23-31-44(32-24-40)42-27-19-38(20-28-42)14-8-12-36(4)6-2/h21,23,35-38,41-44H,5-20,22,24-34H2,1-4H3.
What are the key properties of 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene has a molecular weight of 623.11 g/mol, XLogP of 14.06, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene is sourced from PubChem (CID 139803699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).