[2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C29H50O2 — CID 129190174

IUPAC[2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC1CCCC(C2(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C29H50O2/c1-19-10-9-11-22(12-19)29(23-14-20-13-21(16-23)17-24(29)15-20)31-25(30)28(8,27(5,6)7)18-26(2,3)4/h19-24H,9-18H2,1-8H3
InChIKeyKBYRRDOWXFABDX-UHFFFAOYSA-N
MW430.72 g/mol
LogP8.04
Rot. Bonds4

About [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 129190174) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID129190174
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name[2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC1CCCC(C2(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C29H50O2/c1-19-10-9-11-22(12-19)29(23-14-20-13-21(16-23)17-24(29)15-20)31-25(30)28(8,27(5,6)7)18-26(2,3)4/h19-24H,9-18H2,1-8H3
InChIKeyKBYRRDOWXFABDX-UHFFFAOYSA-N
XLogP8.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 129190174) is [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC1CCCC(C2(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is KBYRRDOWXFABDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-19-10-9-11-22(12-19)29(23-14-20-13-21(16-23)17-24(29)15-20)31-25(30)28(8,27(5,6)7)18-26(2,3)4/h19-24H,9-18H2,1-8H3.
What are the key properties of [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 430.72 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 129190174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).