[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate

C29H56O2 — CID 167430842

IUPAC[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(CCC(COC(=O)C1CCC(C(C)(C)C)CC1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C29H56O2/c1-21(18-27(3,4)5)12-13-24(22(2)19-28(6,7)8)20-31-26(30)23-14-16-25(17-15-23)29(9,10)11/h21-25H,12-20H2,1-11H3
InChIKeyNLXMXPFLPFFRJA-UHFFFAOYSA-N
MW436.77 g/mol
LogP8.92
Rot. Bonds9

About [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate

[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 167430842) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID167430842
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(CCC(COC(=O)C1CCC(C(C)(C)C)CC1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C29H56O2/c1-21(18-27(3,4)5)12-13-24(22(2)19-28(6,7)8)20-31-26(30)23-14-16-25(17-15-23)29(9,10)11/h21-25H,12-20H2,1-11H3
InChIKeyNLXMXPFLPFFRJA-UHFFFAOYSA-N
XLogP8.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate (CID 167430842) is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate is CC(CCC(COC(=O)C1CCC(C(C)(C)C)CC1)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] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is NLXMXPFLPFFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2/c1-21(18-27(3,4)5)12-13-24(22(2)19-28(6,7)8)20-31-26(30)23-14-16-25(17-15-23)29(9,10)11/h21-25H,12-20H2,1-11H3.
What are the key properties of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 436.77 g/mol, XLogP of 8.92, 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] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 167430842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).