dibutyl 2-ethyl-4-methylpentanedioate

C16H30O4 — CID 146956959

IUPACdibutyl 2-ethyl-4-methylpentanedioate
SMILESCCCCOC(=O)C(C)CC(CC)C(=O)OCCCC
InChIInChI=1S/C16H30O4/c1-5-8-10-19-15(17)13(4)12-14(7-3)16(18)20-11-9-6-2/h13-14H,5-12H2,1-4H3
InChIKeyAJVDDRQNZLNRAX-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds11

About dibutyl 2-ethyl-4-methylpentanedioate

dibutyl 2-ethyl-4-methylpentanedioate (PubChem CID 146956959) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dibutyl 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Namedibutyl 2-ethyl-4-methylpentanedioate
PubChem CID146956959
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedibutyl 2-ethyl-4-methylpentanedioate
SMILESCCCCOC(=O)C(C)CC(CC)C(=O)OCCCC
InChIInChI=1S/C16H30O4/c1-5-8-10-19-15(17)13(4)12-14(7-3)16(18)20-11-9-6-2/h13-14H,5-12H2,1-4H3
InChIKeyAJVDDRQNZLNRAX-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
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

1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
CID 160751853
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
sodium 4-butoxycarbonyl-2-ethylhexanoate
CID 59938990
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
CID 23528127
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
icosyl 2-ethylbutanoate
CID 91709792
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
nonadecyl 2-ethylbutanoate
CID 91709791
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-ethyl-4-methylpentanedioate?
The IUPAC name of dibutyl 2-ethyl-4-methylpentanedioate (CID 146956959) is dibutyl 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for dibutyl 2-ethyl-4-methylpentanedioate?
The canonical SMILES for dibutyl 2-ethyl-4-methylpentanedioate is CCCCOC(=O)C(C)CC(CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-ethyl-4-methylpentanedioate?
The InChIKey is AJVDDRQNZLNRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-8-10-19-15(17)13(4)12-14(7-3)16(18)20-11-9-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of dibutyl 2-ethyl-4-methylpentanedioate?
dibutyl 2-ethyl-4-methylpentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 146956959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).