[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate

C25H48O2 — CID 167430844

IUPAC[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
SMILESCC(CCC(COC(=O)C1CCCCC1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C25H48O2/c1-19(16-24(3,4)5)14-15-22(20(2)17-25(6,7)8)18-27-23(26)21-12-10-9-11-13-21/h19-22H,9-18H2,1-8H3
InChIKeyDCGJXSRPZXAOSZ-UHFFFAOYSA-N
MW380.66 g/mol
LogP7.65
Rot. Bonds9

About [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate

[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate (PubChem CID 167430844) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
PubChem CID167430844
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
SMILESCC(CCC(COC(=O)C1CCCCC1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C25H48O2/c1-19(16-24(3,4)5)14-15-22(20(2)17-25(6,7)8)18-27-23(26)21-12-10-9-11-13-21/h19-22H,9-18H2,1-8H3
InChIKeyDCGJXSRPZXAOSZ-UHFFFAOYSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
CID 167430842
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate
CID 167430835
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
CID 167430836
2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
CID 69473655
cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
1-cycloheptyl-3,5,5-trimethylhexan-1-one
CID 115794795
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
2-(2-methylpropoxy)ethyl cyclohexanecarboxylate
CID 59197441
2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473063
2-methylpropyl cyclopropanecarboxylate
CID 549520
2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline
CID 4246683
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
CID 175142808

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate?
The IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate (CID 167430844) is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate is CC(CCC(COC(=O)C1CCCCC1)C(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate?
The InChIKey is DCGJXSRPZXAOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-19(16-24(3,4)5)14-15-22(20(2)17-25(6,7)8)18-27-23(26)21-12-10-9-11-13-21/h19-22H,9-18H2,1-8H3.
What are the key properties of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate?
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate has a molecular weight of 380.66 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate is sourced from PubChem (CID 167430844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).