dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate

C22H42O6 — CID 139989264

IUPACdibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate
SMILESCCCCOC(=O)C(CC)(OC(C)C)C(CC)(OC(C)C)C(=O)OCCCC
InChIInChI=1S/C22H42O6/c1-9-13-15-25-19(23)21(11-3,27-17(5)6)22(12-4,28-18(7)8)20(24)26-16-14-10-2/h17-18H,9-16H2,1-8H3
InChIKeyOJKCPWHCGUUASO-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.82
Rot. Bonds15

About dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate

dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate (PubChem CID 139989264) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate.

Molecular Properties

Compound Namedibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate
PubChem CID139989264
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namedibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate
SMILESCCCCOC(=O)C(CC)(OC(C)C)C(CC)(OC(C)C)C(=O)OCCCC
InChIInChI=1S/C22H42O6/c1-9-13-15-25-19(23)21(11-3,27-17(5)6)22(12-4,28-18(7)8)20(24)26-16-14-10-2/h17-18H,9-16H2,1-8H3
InChIKeyOJKCPWHCGUUASO-UHFFFAOYSA-N
XLogP4.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tri-n-hexyl O-n-butylcitrate
CID 23728886
tert-butyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 168962003
1,1-Dimethylethyl (2R,3S)-3-((1S)-1-methylpropyl)-4-oxo-2-oxetanecarboxylate
CID 11333649
2-Acetoxy-butanedioic acid bis-(2-ethyl-hexyl) ester
CID 129658393
Dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate
CID 146166300
(2S)-2-propan-2-yl-2-propan-2-yloxybutanedioic acid
CID 7567742
(2R)-2-propan-2-yl-2-propan-2-yloxybutanedioic acid
CID 7567746
Aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
CID 22102129
Diethyl 2-ethoxy-2-ethylbutanedioate
CID 22234912
2,3-Di(propan-2-yl)-2,3-di(propan-2-yloxy)butanedioic acid
CID 22988674
2-Propan-2-yl-2-propan-2-yloxybutanedioic acid
CID 53773950
Tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 54558277

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate?
The IUPAC name of dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate (CID 139989264) is dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate.
What is the SMILES notation for dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate?
The canonical SMILES for dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate is CCCCOC(=O)C(CC)(OC(C)C)C(CC)(OC(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate?
The InChIKey is OJKCPWHCGUUASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-9-13-15-25-19(23)21(11-3,27-17(5)6)22(12-4,28-18(7)8)20(24)26-16-14-10-2/h17-18H,9-16H2,1-8H3.
What are the key properties of dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate?
dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate has a molecular weight of 402.57 g/mol, XLogP of 4.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-diethyl-2,3-di(propan-2-yloxy)butanedioate is sourced from PubChem (CID 139989264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).