methyl 3-hydroxy-2,2-dimethyldecanoate

C13H26O3 — CID 10966321

IUPACmethyl 3-hydroxy-2,2-dimethyldecanoate
SMILESCCCCCCCC(O)C(C)(C)C(=O)OC
InChIInChI=1S/C13H26O3/c1-5-6-7-8-9-10-11(14)13(2,3)12(15)16-4/h11,14H,5-10H2,1-4H3
InChIKeyQNVUXKVMKHJCLI-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.91
Rot. Bonds8

About methyl 3-hydroxy-2,2-dimethyldecanoate

methyl 3-hydroxy-2,2-dimethyldecanoate (PubChem CID 10966321) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2,2-dimethyldecanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,2-dimethyldecanoate
PubChem CID10966321
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namemethyl 3-hydroxy-2,2-dimethyldecanoate
SMILESCCCCCCCC(O)C(C)(C)C(=O)OC
InChIInChI=1S/C13H26O3/c1-5-6-7-8-9-10-11(14)13(2,3)12(15)16-4/h11,14H,5-10H2,1-4H3
InChIKeyQNVUXKVMKHJCLI-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,2-dimethyldecanoate?
The IUPAC name of methyl 3-hydroxy-2,2-dimethyldecanoate (CID 10966321) is methyl 3-hydroxy-2,2-dimethyldecanoate.
What is the SMILES notation for methyl 3-hydroxy-2,2-dimethyldecanoate?
The canonical SMILES for methyl 3-hydroxy-2,2-dimethyldecanoate is CCCCCCCC(O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2,2-dimethyldecanoate?
The InChIKey is QNVUXKVMKHJCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-6-7-8-9-10-11(14)13(2,3)12(15)16-4/h11,14H,5-10H2,1-4H3.
What are the key properties of methyl 3-hydroxy-2,2-dimethyldecanoate?
methyl 3-hydroxy-2,2-dimethyldecanoate has a molecular weight of 230.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,2-dimethyldecanoate is sourced from PubChem (CID 10966321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).