2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate

C13H24O3 — CID 166505129

IUPAC2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)=CCCC(C)COC(=O)C(C)(C)O
InChIInChI=1S/C13H24O3/c1-10(2)7-6-8-11(3)9-16-12(14)13(4,5)15/h7,11,15H,6,8-9H2,1-5H3
InChIKeyBOJPSXQSAADCCX-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.68
Rot. Bonds6

About 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate

2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate (PubChem CID 166505129) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate
PubChem CID166505129
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)=CCCC(C)COC(=O)C(C)(C)O
InChIInChI=1S/C13H24O3/c1-10(2)7-6-8-11(3)9-16-12(14)13(4,5)15/h7,11,15H,6,8-9H2,1-5H3
InChIKeyBOJPSXQSAADCCX-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate?
The IUPAC name of 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate (CID 166505129) is 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate is CC(C)=CCCC(C)COC(=O)C(C)(C)O.
What is the InChIKey of 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate?
The InChIKey is BOJPSXQSAADCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)7-6-8-11(3)9-16-12(14)13(4,5)15/h7,11,15H,6,8-9H2,1-5H3.
What are the key properties of 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate?
2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate has a molecular weight of 228.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 166505129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).