cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate

C14H26O3 — CID 123935177

IUPACcyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(CO)C(=O)OC1CCCCC1
InChIInChI=1S/C14H26O3/c1-11(2)9-14(3,10-15)13(16)17-12-7-5-4-6-8-12/h11-12,15H,4-10H2,1-3H3
InChIKeyLXCAHFVJNVAQPS-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.91
Rot. Bonds5

About cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate

cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate (PubChem CID 123935177) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate.

Molecular Properties

Compound Namecyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate
PubChem CID123935177
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namecyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(CO)C(=O)OC1CCCCC1
InChIInChI=1S/C14H26O3/c1-11(2)9-14(3,10-15)13(16)17-12-7-5-4-6-8-12/h11-12,15H,4-10H2,1-3H3
InChIKeyLXCAHFVJNVAQPS-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate?
The IUPAC name of cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate (CID 123935177) is cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate.
What is the SMILES notation for cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate?
The canonical SMILES for cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate is CC(C)CC(C)(CO)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate?
The InChIKey is LXCAHFVJNVAQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-11(2)9-14(3,10-15)13(16)17-12-7-5-4-6-8-12/h11-12,15H,4-10H2,1-3H3.
What are the key properties of cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate?
cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate has a molecular weight of 242.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(hydroxymethyl)-2,4-dimethylpentanoate is sourced from PubChem (CID 123935177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).