1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene

C44H78O — CID 139803788

IUPAC1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene
SMILESCC(C)CC1CCC(CCC2CC=C(C(OC(C3=CCC(CCC4CCC(CC(C)C)CC4)CC3)C(C)C)C(C)C)CC2)CC1
InChIInChI=1S/C44H78O/c1-31(2)29-39-17-13-35(14-18-39)9-11-37-21-25-41(26-22-37)43(33(5)6)45-44(34(7)8)42-27-23-38(24-28-42)12-10-36-15-19-40(20-16-36)30-32(3)4/h25,27,31-40,43-44H,9-24,26,28-30H2,1-8H3
InChIKeyVGUAIWOEBQEVQX-UHFFFAOYSA-N
MW623.11 g/mol
LogP13.77
Rot. Bonds16

About 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene

1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene (PubChem CID 139803788) has the molecular formula C44H78O and a molecular weight of 623.11 g/mol. Its IUPAC name is 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene.

Molecular Properties

Compound Name1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene
PubChem CID139803788
Molecular FormulaC44H78O
Molecular Weight623.11 g/mol
Exact Mass622.61
IUPAC Name1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene
SMILESCC(C)CC1CCC(CCC2CC=C(C(OC(C3=CCC(CCC4CCC(CC(C)C)CC4)CC3)C(C)C)C(C)C)CC2)CC1
InChIInChI=1S/C44H78O/c1-31(2)29-39-17-13-35(14-18-39)9-11-37-21-25-41(26-22-37)43(33(5)6)45-44(34(7)8)42-27-23-38(24-28-42)12-10-36-15-19-40(20-16-36)30-32(3)4/h25,27,31-40,43-44H,9-24,26,28-30H2,1-8H3
InChIKeyVGUAIWOEBQEVQX-UHFFFAOYSA-N
XLogP13.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene?
The IUPAC name of 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene (CID 139803788) is 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene.
What is the SMILES notation for 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene?
The canonical SMILES for 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene is CC(C)CC1CCC(CCC2CC=C(C(OC(C3=CCC(CCC4CCC(CC(C)C)CC4)CC3)C(C)C)C(C)C)CC2)CC1.
What is the InChIKey of 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene?
The InChIKey is VGUAIWOEBQEVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O/c1-31(2)29-39-17-13-35(14-18-39)9-11-37-21-25-41(26-22-37)43(33(5)6)45-44(34(7)8)42-27-23-38(24-28-42)12-10-36-15-19-40(20-16-36)30-32(3)4/h25,27,31-40,43-44H,9-24,26,28-30H2,1-8H3.
What are the key properties of 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene?
1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene has a molecular weight of 623.11 g/mol, XLogP of 13.77, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[2-methyl-1-[4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexen-1-yl]propoxy]propyl]-4-[2-[4-(2-methylpropyl)cyclohexyl]ethyl]cyclohexene is sourced from PubChem (CID 139803788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).