1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate

C16H30O4 — CID 157284410

IUPAC1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-7-10-11-20-13(17)15(4,5)12-16(6,8-2)14(18)19-9-3/h7-12H2,1-6H3
InChIKeyFAEZHGMUIXKWKD-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds9

About 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 157284410) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID157284410
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-7-10-11-20-13(17)15(4,5)12-16(6,8-2)14(18)19-9-3/h7-12H2,1-6H3
InChIKeyFAEZHGMUIXKWKD-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
7-(2-acetyloxyethoxy)-4-ethoxycarbonyl-2-ethyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 118602079
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 157284410) is 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate is CCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC.
What is the InChIKey of 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is FAEZHGMUIXKWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-10-11-20-13(17)15(4,5)12-16(6,8-2)14(18)19-9-3/h7-12H2,1-6H3.
What are the key properties of 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 157284410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).