4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene

C46H82O — CID 139803578

IUPAC4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene
SMILESCCCCC(CC)C1CCC(C2CC=C(C(OC(C3=CCC(C4CCC(C(CC)CCCC)CC4)CC3)C(C)C)C(C)C)CC2)CC1
InChIInChI=1S/C46H82O/c1-9-13-15-35(11-3)37-17-21-39(22-18-37)41-25-29-43(30-26-41)45(33(5)6)47-46(34(7)8)44-31-27-42(28-32-44)40-23-19-38(20-24-40)36(12-4)16-14-10-2/h29,31,33-42,45-46H,9-28,30,32H2,1-8H3
InChIKeySGASTMVZWJXZDB-UHFFFAOYSA-N
MW651.16 g/mol
LogP14.55
Rot. Bonds18

About 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene

4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene (PubChem CID 139803578) has the molecular formula C46H82O and a molecular weight of 651.16 g/mol. Its IUPAC name is 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene.

Molecular Properties

Compound Name4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene
PubChem CID139803578
Molecular FormulaC46H82O
Molecular Weight651.16 g/mol
Exact Mass650.64
IUPAC Name4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene
SMILESCCCCC(CC)C1CCC(C2CC=C(C(OC(C3=CCC(C4CCC(C(CC)CCCC)CC4)CC3)C(C)C)C(C)C)CC2)CC1
InChIInChI=1S/C46H82O/c1-9-13-15-35(11-3)37-17-21-39(22-18-37)41-25-29-43(30-26-41)45(33(5)6)47-46(34(7)8)44-31-27-42(28-32-44)40-23-19-38(20-24-40)36(12-4)16-14-10-2/h29,31,33-42,45-46H,9-28,30,32H2,1-8H3
InChIKeySGASTMVZWJXZDB-UHFFFAOYSA-N
XLogP14.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.16
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene?
The IUPAC name of 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene (CID 139803578) is 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene.
What is the SMILES notation for 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene?
The canonical SMILES for 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene is CCCCC(CC)C1CCC(C2CC=C(C(OC(C3=CCC(C4CCC(C(CC)CCCC)CC4)CC3)C(C)C)C(C)C)CC2)CC1.
What is the InChIKey of 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene?
The InChIKey is SGASTMVZWJXZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O/c1-9-13-15-35(11-3)37-17-21-39(22-18-37)41-25-29-43(30-26-41)45(33(5)6)47-46(34(7)8)44-31-27-42(28-32-44)40-23-19-38(20-24-40)36(12-4)16-14-10-2/h29,31,33-42,45-46H,9-28,30,32H2,1-8H3.
What are the key properties of 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene?
4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene has a molecular weight of 651.16 g/mol, XLogP of 14.55, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptan-3-ylcyclohexyl)-1-[1-[1-[4-(4-heptan-3-ylcyclohexyl)cyclohexen-1-yl]-2-methylpropoxy]-2-methylpropyl]cyclohexene is sourced from PubChem (CID 139803578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).