[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate

C14H28O3 — CID 178090001

IUPAC[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate
SMILESCCCC(CO)C(C)(C)CC(C)(C)OC(C)=O
InChIInChI=1S/C14H28O3/c1-7-8-12(9-15)13(3,4)10-14(5,6)17-11(2)16/h12,15H,7-10H2,1-6H3
InChIKeyTZXOHCGMRXZUSW-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.15
Rot. Bonds7

About [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate

[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate (PubChem CID 178090001) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate
PubChem CID178090001
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate
SMILESCCCC(CO)C(C)(C)CC(C)(C)OC(C)=O
InChIInChI=1S/C14H28O3/c1-7-8-12(9-15)13(3,4)10-14(5,6)17-11(2)16/h12,15H,7-10H2,1-6H3
InChIKeyTZXOHCGMRXZUSW-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
2-(2-fluoropropan-2-yl)pentan-1-ol
CID 84763082
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
CID 88995879
4-methylheptan-4-yl acetate
CID 58165665
(1-amino-2-methylpropan-2-yl) acetate;hydrochloride
CID 86587340
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid
CID 57151238
tert-butyl 2-[acetyl(acetyloxy)amino]pentanoate
CID 23161677
[6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate
CID 176664870
1,2-dihydroxypropan-2-yl acetate
CID 19969270

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate?
The IUPAC name of [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate (CID 178090001) is [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate.
What is the SMILES notation for [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate?
The canonical SMILES for [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate is CCCC(CO)C(C)(C)CC(C)(C)OC(C)=O.
What is the InChIKey of [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate?
The InChIKey is TZXOHCGMRXZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-7-8-12(9-15)13(3,4)10-14(5,6)17-11(2)16/h12,15H,7-10H2,1-6H3.
What are the key properties of [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate?
[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate has a molecular weight of 244.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate is sourced from PubChem (CID 178090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).