dihexyl 2-ethylbutanedioate

C18H34O4 — CID 138539583

IUPACdihexyl 2-ethylbutanedioate
SMILESCCCCCCOC(=O)CC(CC)C(=O)OCCCCCC
InChIInChI=1S/C18H34O4/c1-4-7-9-11-13-21-17(19)15-16(6-3)18(20)22-14-12-10-8-5-2/h16H,4-15H2,1-3H3
InChIKeyGIJYDMCCWQJKQL-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About dihexyl 2-ethylbutanedioate

dihexyl 2-ethylbutanedioate (PubChem CID 138539583) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dihexyl 2-ethylbutanedioate.

Molecular Properties

Compound Namedihexyl 2-ethylbutanedioate
PubChem CID138539583
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedihexyl 2-ethylbutanedioate
SMILESCCCCCCOC(=O)CC(CC)C(=O)OCCCCCC
InChIInChI=1S/C18H34O4/c1-4-7-9-11-13-21-17(19)15-16(6-3)18(20)22-14-12-10-8-5-2/h16H,4-15H2,1-3H3
InChIKeyGIJYDMCCWQJKQL-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
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

icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031
dioctyl 2-ethylpentadecanedioate
CID 87116486
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
didodecyl 2-(dodecylsulfanylmethyl)butanedioate
CID 154108152
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate
CID 154158253
4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
CID 21049974

Frequently Asked Questions

What is the IUPAC name of dihexyl 2-ethylbutanedioate?
The IUPAC name of dihexyl 2-ethylbutanedioate (CID 138539583) is dihexyl 2-ethylbutanedioate.
What is the SMILES notation for dihexyl 2-ethylbutanedioate?
The canonical SMILES for dihexyl 2-ethylbutanedioate is CCCCCCOC(=O)CC(CC)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2-ethylbutanedioate?
The InChIKey is GIJYDMCCWQJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-7-9-11-13-21-17(19)15-16(6-3)18(20)22-14-12-10-8-5-2/h16H,4-15H2,1-3H3.
What are the key properties of dihexyl 2-ethylbutanedioate?
dihexyl 2-ethylbutanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-ethylbutanedioate is sourced from PubChem (CID 138539583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).