2,4-dimethylpentan-3-yl decanoate

C17H34O2 — CID 58052157

IUPAC2,4-dimethylpentan-3-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H34O2/c1-6-7-8-9-10-11-12-13-16(18)19-17(14(2)3)15(4)5/h14-15,17H,6-13H2,1-5H3
InChIKeyANUAATRYPFKTLH-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.35
Rot. Bonds11

About 2,4-dimethylpentan-3-yl decanoate

2,4-dimethylpentan-3-yl decanoate (PubChem CID 58052157) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl decanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl decanoate
PubChem CID58052157
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name2,4-dimethylpentan-3-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H34O2/c1-6-7-8-9-10-11-12-13-16(18)19-17(14(2)3)15(4)5/h14-15,17H,6-13H2,1-5H3
InChIKeyANUAATRYPFKTLH-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
CID 91701628
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid
CID 155978770
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-aminoethyl decanoate
CID 87547112

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl decanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl decanoate (CID 58052157) is 2,4-dimethylpentan-3-yl decanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl decanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl decanoate is CCCCCCCCCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl decanoate?
The InChIKey is ANUAATRYPFKTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-6-7-8-9-10-11-12-13-16(18)19-17(14(2)3)15(4)5/h14-15,17H,6-13H2,1-5H3.
What are the key properties of 2,4-dimethylpentan-3-yl decanoate?
2,4-dimethylpentan-3-yl decanoate has a molecular weight of 270.46 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl decanoate is sourced from PubChem (CID 58052157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).