[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate

C28H54O2 — CID 167430835

IUPAC[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(CCC(COC(=O)C1CCCC(C(C)C)C1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C28H54O2/c1-20(2)23-12-11-13-24(16-23)26(29)30-19-25(22(4)18-28(8,9)10)15-14-21(3)17-27(5,6)7/h20-25H,11-19H2,1-10H3
InChIKeySORPMEBSPIPARM-UHFFFAOYSA-N
MW422.74 g/mol
LogP8.53
Rot. Bonds10

About [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate

[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 167430835) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate
PubChem CID167430835
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(CCC(COC(=O)C1CCCC(C(C)C)C1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C28H54O2/c1-20(2)23-12-11-13-24(16-23)26(29)30-19-25(22(4)18-28(8,9)10)15-14-21(3)17-27(5,6)7/h20-25H,11-19H2,1-10H3
InChIKeySORPMEBSPIPARM-UHFFFAOYSA-N
XLogP8.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 58.53
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] 3-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate (CID 167430835) is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate is CC(CCC(COC(=O)C1CCCC(C(C)C)C1)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] 3-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is SORPMEBSPIPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-20(2)23-12-11-13-24(16-23)26(29)30-19-25(22(4)18-28(8,9)10)15-14-21(3)17-27(5,6)7/h20-25H,11-19H2,1-10H3.
What are the key properties of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate?
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 422.74 g/mol, XLogP of 8.53, 10 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] 3-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 167430835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).