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

C29H56O2 — CID 167430836

IUPAC[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
SMILESCC(CCC(COC(=O)C1CCCCC1C(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C29H56O2/c1-21(18-27(3,4)5)16-17-23(22(2)19-28(6,7)8)20-31-26(30)24-14-12-13-15-25(24)29(9,10)11/h21-25H,12-20H2,1-11H3
InChIKeyORTLHQQRLDYRQY-UHFFFAOYSA-N
MW436.77 g/mol
LogP8.92
Rot. Bonds9

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

[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate (PubChem CID 167430836) 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] 2-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
PubChem CID167430836
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
SMILESCC(CCC(COC(=O)C1CCCCC1C(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C29H56O2/c1-21(18-27(3,4)5)16-17-23(22(2)19-28(6,7)8)20-31-26(30)24-14-12-13-15-25(24)29(9,10)11/h21-25H,12-20H2,1-11H3
InChIKeyORTLHQQRLDYRQY-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

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

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Related Compounds

[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
CID 167430844
[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
cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
CID 69473655
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473063
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid
CID 88516566
bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 139816928
2-(3,6,8,8-tetramethylnonan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471517
(2S)-2-amino-N-(2-tert-butylcyclohexyl)-3-methylpentanamide
CID 61174579

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate (CID 167430836) is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate is CC(CCC(COC(=O)C1CCCCC1C(C)(C)C)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] 2-tert-butylcyclohexane-1-carboxylate?
The InChIKey is ORTLHQQRLDYRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2/c1-21(18-27(3,4)5)16-17-23(22(2)19-28(6,7)8)20-31-26(30)24-14-12-13-15-25(24)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] 2-tert-butylcyclohexane-1-carboxylate?
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-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] 2-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 167430836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).