dipentyl 2,3-diethoxy-2,3-diethylbutanedioate

C22H42O6 — CID 139989259

IUPACdipentyl 2,3-diethoxy-2,3-diethylbutanedioate
SMILESCCCCCOC(=O)C(CC)(OCC)C(CC)(OCC)C(=O)OCCCCC
InChIInChI=1S/C22H42O6/c1-7-13-15-17-25-19(23)21(9-3,27-11-5)22(10-4,28-12-6)20(24)26-18-16-14-8-2/h7-18H2,1-6H3
InChIKeyCSLBJRODGBTCBD-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.82
Rot. Bonds17

About dipentyl 2,3-diethoxy-2,3-diethylbutanedioate

dipentyl 2,3-diethoxy-2,3-diethylbutanedioate (PubChem CID 139989259) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is dipentyl 2,3-diethoxy-2,3-diethylbutanedioate.

Molecular Properties

Compound Namedipentyl 2,3-diethoxy-2,3-diethylbutanedioate
PubChem CID139989259
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namedipentyl 2,3-diethoxy-2,3-diethylbutanedioate
SMILESCCCCCOC(=O)C(CC)(OCC)C(CC)(OCC)C(=O)OCCCCC
InChIInChI=1S/C22H42O6/c1-7-13-15-17-25-19(23)21(9-3,27-11-5)22(10-4,28-12-6)20(24)26-18-16-14-8-2/h7-18H2,1-6H3
InChIKeyCSLBJRODGBTCBD-UHFFFAOYSA-N
XLogP4.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
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

Acetyl Tributyl Citrate
CID 6505
Butyryl trihexyl citrate
CID 133914
Trihexyl acetylcitrate
CID 90617
tri-n-hexyl O-n-butylcitrate
CID 23728886
tert-butyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 168962003
ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate
CID 101150299
2-Acetoxy-butanedioic acid bis-(2-ethyl-hexyl) ester
CID 129658393
Dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate
CID 146166300
Ethyl 3,3-dimethyl-2-propyloxirane-2-carboxylate
CID 228841
1,2,3-Propanetricarboxylic acid, 2-acetoxy-, tri(4-methylpentyl) ester
CID 6432750
Tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate
CID 14718315
2-Ethoxy-3-ethyl-2-methylbutanedioic acid
CID 17935409

Frequently Asked Questions

What is the IUPAC name of dipentyl 2,3-diethoxy-2,3-diethylbutanedioate?
The IUPAC name of dipentyl 2,3-diethoxy-2,3-diethylbutanedioate (CID 139989259) is dipentyl 2,3-diethoxy-2,3-diethylbutanedioate.
What is the SMILES notation for dipentyl 2,3-diethoxy-2,3-diethylbutanedioate?
The canonical SMILES for dipentyl 2,3-diethoxy-2,3-diethylbutanedioate is CCCCCOC(=O)C(CC)(OCC)C(CC)(OCC)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2,3-diethoxy-2,3-diethylbutanedioate?
The InChIKey is CSLBJRODGBTCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-7-13-15-17-25-19(23)21(9-3,27-11-5)22(10-4,28-12-6)20(24)26-18-16-14-8-2/h7-18H2,1-6H3.
What are the key properties of dipentyl 2,3-diethoxy-2,3-diethylbutanedioate?
dipentyl 2,3-diethoxy-2,3-diethylbutanedioate has a molecular weight of 402.57 g/mol, XLogP of 4.82, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,3-diethoxy-2,3-diethylbutanedioate is sourced from PubChem (CID 139989259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).