dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate

C22H38O6 — CID 91555110

IUPACdibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate
SMILESCCCCOC(=O)C(OC(=O)C1(CC(C)(C)C)CC1(C)C)C(=O)OCCCC
InChIInChI=1S/C22H38O6/c1-8-10-12-26-17(23)16(18(24)27-13-11-9-2)28-19(25)22(14-20(3,4)5)15-21(22,6)7/h16H,8-15H2,1-7H3
InChIKeyLTAOXSZDESUJKH-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.44
Rot. Bonds11

About dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate

dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate (PubChem CID 91555110) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate.

Molecular Properties

Compound Namedibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate
PubChem CID91555110
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namedibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate
SMILESCCCCOC(=O)C(OC(=O)C1(CC(C)(C)C)CC1(C)C)C(=O)OCCCC
InChIInChI=1S/C22H38O6/c1-8-10-12-26-17(23)16(18(24)27-13-11-9-2)28-19(25)22(14-20(3,4)5)15-21(22,6)7/h16H,8-15H2,1-7H3
InChIKeyLTAOXSZDESUJKH-UHFFFAOYSA-N
XLogP4.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl 2-butylhexanoate;stannane
CID 172996715
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415
butyl 2-butyldocosanoate
CID 175080024
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
butyl 3-methylazetidine-3-carboxylate
CID 174909685
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate?
The IUPAC name of dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate (CID 91555110) is dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate.
What is the SMILES notation for dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate?
The canonical SMILES for dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate is CCCCOC(=O)C(OC(=O)C1(CC(C)(C)C)CC1(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate?
The InChIKey is LTAOXSZDESUJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-8-10-12-26-17(23)16(18(24)27-13-11-9-2)28-19(25)22(14-20(3,4)5)15-21(22,6)7/h16H,8-15H2,1-7H3.
What are the key properties of dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate?
dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate has a molecular weight of 398.54 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate is sourced from PubChem (CID 91555110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).