2,3,4-trimethylpentan-2-yl decanoate

C18H36O2 — CID 593129

IUPAC2,3,4-trimethylpentan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)(C)C(C)C(C)C
InChIInChI=1S/C18H36O2/c1-7-8-9-10-11-12-13-14-17(19)20-18(5,6)16(4)15(2)3/h15-16H,7-14H2,1-6H3
InChIKeyYUECIFFTSHXICG-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.74
Rot. Bonds11

About 2,3,4-trimethylpentan-2-yl decanoate

2,3,4-trimethylpentan-2-yl decanoate (PubChem CID 593129) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2,3,4-trimethylpentan-2-yl decanoate.

Molecular Properties

Compound Name2,3,4-trimethylpentan-2-yl decanoate
PubChem CID593129
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2,3,4-trimethylpentan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)(C)C(C)C(C)C
InChIInChI=1S/C18H36O2/c1-7-8-9-10-11-12-13-14-17(19)20-18(5,6)16(4)15(2)3/h15-16H,7-14H2,1-6H3
InChIKeyYUECIFFTSHXICG-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.74
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

2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1-diaminoethyl octadecanoate
CID 18692830
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylpentan-2-yl decanoate?
The IUPAC name of 2,3,4-trimethylpentan-2-yl decanoate (CID 593129) is 2,3,4-trimethylpentan-2-yl decanoate.
What is the SMILES notation for 2,3,4-trimethylpentan-2-yl decanoate?
The canonical SMILES for 2,3,4-trimethylpentan-2-yl decanoate is CCCCCCCCCC(=O)OC(C)(C)C(C)C(C)C.
What is the InChIKey of 2,3,4-trimethylpentan-2-yl decanoate?
The InChIKey is YUECIFFTSHXICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-7-8-9-10-11-12-13-14-17(19)20-18(5,6)16(4)15(2)3/h15-16H,7-14H2,1-6H3.
What are the key properties of 2,3,4-trimethylpentan-2-yl decanoate?
2,3,4-trimethylpentan-2-yl decanoate has a molecular weight of 284.48 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpentan-2-yl decanoate is sourced from PubChem (CID 593129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).