cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate

C17H32O3 — CID 143968575

IUPACcyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate
SMILESCC(C)CC(CO)(C(=O)OC1CCCCC1)C(C)(C)C
InChIInChI=1S/C17H32O3/c1-13(2)11-17(12-18,16(3,4)5)15(19)20-14-9-7-6-8-10-14/h13-14,18H,6-12H2,1-5H3
InChIKeyPXKJNFPADCUNFE-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.93
Rot. Bonds5

About cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate

cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate (PubChem CID 143968575) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate.

Molecular Properties

Compound Namecyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate
PubChem CID143968575
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Namecyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate
SMILESCC(C)CC(CO)(C(=O)OC1CCCCC1)C(C)(C)C
InChIInChI=1S/C17H32O3/c1-13(2)11-17(12-18,16(3,4)5)15(19)20-14-9-7-6-8-10-14/h13-14,18H,6-12H2,1-5H3
InChIKeyPXKJNFPADCUNFE-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate?
The IUPAC name of cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate (CID 143968575) is cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate.
What is the SMILES notation for cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate?
The canonical SMILES for cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate is CC(C)CC(CO)(C(=O)OC1CCCCC1)C(C)(C)C.
What is the InChIKey of cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate?
The InChIKey is PXKJNFPADCUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-13(2)11-17(12-18,16(3,4)5)15(19)20-14-9-7-6-8-10-14/h13-14,18H,6-12H2,1-5H3.
What are the key properties of cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate?
cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate has a molecular weight of 284.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpentanoate is sourced from PubChem (CID 143968575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).