2,4-dihydroxyhexan-2-yl 2-methylpropanoate

C10H20O4 — CID 141043287

IUPAC2,4-dihydroxyhexan-2-yl 2-methylpropanoate
SMILESCCC(O)CC(C)(O)OC(=O)C(C)C
InChIInChI=1S/C10H20O4/c1-5-8(11)6-10(4,13)14-9(12)7(2)3/h7-8,11,13H,5-6H2,1-4H3
InChIKeySYMWMIPNLJBWLU-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.06
Rot. Bonds5

About 2,4-dihydroxyhexan-2-yl 2-methylpropanoate

2,4-dihydroxyhexan-2-yl 2-methylpropanoate (PubChem CID 141043287) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2,4-dihydroxyhexan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name2,4-dihydroxyhexan-2-yl 2-methylpropanoate
PubChem CID141043287
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name2,4-dihydroxyhexan-2-yl 2-methylpropanoate
SMILESCCC(O)CC(C)(O)OC(=O)C(C)C
InChIInChI=1S/C10H20O4/c1-5-8(11)6-10(4,13)14-9(12)7(2)3/h7-8,11,13H,5-6H2,1-4H3
InChIKeySYMWMIPNLJBWLU-UHFFFAOYSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
2-amino-4-hydroxy-2-methylhexanoic acid
CID 87771326
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
CID 19901577
(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate
CID 88512914
5-(5-hydroxy-3-methylheptan-3-yl)peroxy-5-methylheptan-3-ol
CID 54376385
(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
CID 123371841
pentane-1,1,1,3-tetrol
CID 176711420
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
[1-(dimethylamino)-1-hydroxyethyl] 2-methylpropanoate
CID 153181636
5-hydroxy-3,3-dimethylheptanoic acid
CID 18717526
2,3,5-trimethylhexan-2-yl 2-methylpropanoate
CID 130218539

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxyhexan-2-yl 2-methylpropanoate?
The IUPAC name of 2,4-dihydroxyhexan-2-yl 2-methylpropanoate (CID 141043287) is 2,4-dihydroxyhexan-2-yl 2-methylpropanoate.
What is the SMILES notation for 2,4-dihydroxyhexan-2-yl 2-methylpropanoate?
The canonical SMILES for 2,4-dihydroxyhexan-2-yl 2-methylpropanoate is CCC(O)CC(C)(O)OC(=O)C(C)C.
What is the InChIKey of 2,4-dihydroxyhexan-2-yl 2-methylpropanoate?
The InChIKey is SYMWMIPNLJBWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-5-8(11)6-10(4,13)14-9(12)7(2)3/h7-8,11,13H,5-6H2,1-4H3.
What are the key properties of 2,4-dihydroxyhexan-2-yl 2-methylpropanoate?
2,4-dihydroxyhexan-2-yl 2-methylpropanoate has a molecular weight of 204.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxyhexan-2-yl 2-methylpropanoate is sourced from PubChem (CID 141043287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).