[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate

C46H80O3 — CID 140514736

IUPAC[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate
SMILESCC(C)(C1CCCCC1)C1CCC(OC(=O)C2CC(C(C)(C)C3CCCCC3)CCC2OC2CCC(C(C)(C)C3CCCCC3)CC2)CC1
InChIInChI=1S/C46H80O3/c1-44(2,33-16-10-7-11-17-33)36-22-27-39(28-23-36)48-42-31-26-38(46(5,6)35-20-14-9-15-21-35)32-41(42)43(47)49-40-29-24-37(25-30-40)45(3,4)34-18-12-8-13-19-34/h33-42H,7-32H2,1-6H3
InChIKeyPESGCOWKHZUUPR-UHFFFAOYSA-N
MW681.14 g/mol
LogP13.27
Rot. Bonds10

About [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate

[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate (PubChem CID 140514736) has the molecular formula C46H80O3 and a molecular weight of 681.14 g/mol. Its IUPAC name is [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate
PubChem CID140514736
Molecular FormulaC46H80O3
Molecular Weight681.14 g/mol
Exact Mass680.61
IUPAC Name[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate
SMILESCC(C)(C1CCCCC1)C1CCC(OC(=O)C2CC(C(C)(C)C3CCCCC3)CCC2OC2CCC(C(C)(C)C3CCCCC3)CC2)CC1
InChIInChI=1S/C46H80O3/c1-44(2,33-16-10-7-11-17-33)36-22-27-39(28-23-36)48-42-31-26-38(46(5,6)35-20-14-9-15-21-35)32-41(42)43(47)49-40-29-24-37(25-30-40)45(3,4)34-18-12-8-13-19-34/h33-42H,7-32H2,1-6H3
InChIKeyPESGCOWKHZUUPR-UHFFFAOYSA-N
XLogP13.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 3-[2-[4-[4-[2-[3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycarbonylcyclohexyl]propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
CID 140514735
[4-(cyclohexanecarbonyloxy)cyclohexyl] cyclohexanecarboxylate
CID 118132173
2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
CID 54540024
5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid
CID 140577498
[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021
4-(2-cyclohexylpropan-2-yl)cyclohexan-1-ol
CID 19694020
cyclooctyl cyclooctanecarboxylate
CID 57160377
2-(2-cyclohexylpropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 15920186
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
cyclopentyl cyclopropanecarboxylate;ethane
CID 145397481
2-cyclohexyl-2-methylpropanoate
CID 57470554
1-(2-cyclopentylpropan-2-yl)-3-methylcyclopentane
CID 163483519

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate?
The IUPAC name of [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate (CID 140514736) is [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate is CC(C)(C1CCCCC1)C1CCC(OC(=O)C2CC(C(C)(C)C3CCCCC3)CCC2OC2CCC(C(C)(C)C3CCCCC3)CC2)CC1.
What is the InChIKey of [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate?
The InChIKey is PESGCOWKHZUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80O3/c1-44(2,33-16-10-7-11-17-33)36-22-27-39(28-23-36)48-42-31-26-38(46(5,6)35-20-14-9-15-21-35)32-41(42)43(47)49-40-29-24-37(25-30-40)45(3,4)34-18-12-8-13-19-34/h33-42H,7-32H2,1-6H3.
What are the key properties of [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate?
[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate has a molecular weight of 681.14 g/mol, XLogP of 13.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 140514736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).