2-methyloctan-2-yl 3-hydroxypropanoate

C12H24O3 — CID 134395948

IUPAC2-methyloctan-2-yl 3-hydroxypropanoate
SMILESCCCCCCC(C)(C)OC(=O)CCO
InChIInChI=1S/C12H24O3/c1-4-5-6-7-9-12(2,3)15-11(14)8-10-13/h13H,4-10H2,1-3H3
InChIKeyVFLOYKPYKMBCNL-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds8

About 2-methyloctan-2-yl 3-hydroxypropanoate

2-methyloctan-2-yl 3-hydroxypropanoate (PubChem CID 134395948) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methyloctan-2-yl 3-hydroxypropanoate.

Molecular Properties

Compound Name2-methyloctan-2-yl 3-hydroxypropanoate
PubChem CID134395948
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-methyloctan-2-yl 3-hydroxypropanoate
SMILESCCCCCCC(C)(C)OC(=O)CCO
InChIInChI=1S/C12H24O3/c1-4-5-6-7-9-12(2,3)15-11(14)8-10-13/h13H,4-10H2,1-3H3
InChIKeyVFLOYKPYKMBCNL-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 173393841
CID 173393841
2-methyloctan-2-yl 2-bromoacetate
CID 166542416
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
9-methylnonadecan-9-yl octadecanoate
CID 87086259
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
3-ethyloctan-3-yl hexadecanoate
CID 141194185
2-hydroperoxy-2-methyltridecane
CID 140639786
2-hydroperoxy-2-methylnonane
CID 15188455
4-hexyl-1-hydroxy-4-methyldecan-3-one
CID 130315803

Frequently Asked Questions

What is the IUPAC name of 2-methyloctan-2-yl 3-hydroxypropanoate?
The IUPAC name of 2-methyloctan-2-yl 3-hydroxypropanoate (CID 134395948) is 2-methyloctan-2-yl 3-hydroxypropanoate.
What is the SMILES notation for 2-methyloctan-2-yl 3-hydroxypropanoate?
The canonical SMILES for 2-methyloctan-2-yl 3-hydroxypropanoate is CCCCCCC(C)(C)OC(=O)CCO.
What is the InChIKey of 2-methyloctan-2-yl 3-hydroxypropanoate?
The InChIKey is VFLOYKPYKMBCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-5-6-7-9-12(2,3)15-11(14)8-10-13/h13H,4-10H2,1-3H3.
What are the key properties of 2-methyloctan-2-yl 3-hydroxypropanoate?
2-methyloctan-2-yl 3-hydroxypropanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctan-2-yl 3-hydroxypropanoate is sourced from PubChem (CID 134395948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).