dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate

C20H32O7 — CID 22944825

IUPACdimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate
SMILESCOC(=O)C(C)(CCC1(C)CC(=O)OC1=O)C(C)C(C)(C(=O)OC)C(C)C
InChIInChI=1S/C20H32O7/c1-12(2)20(6,17(24)26-8)13(3)19(5,16(23)25-7)10-9-18(4)11-14(21)27-15(18)22/h12-13H,9-11H2,1-8H3
InChIKeyUCUYPXJBDQUZHT-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.90
Rot. Bonds8

About dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate

dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate (PubChem CID 22944825) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate.

Molecular Properties

Compound Namedimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate
PubChem CID22944825
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Namedimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate
SMILESCOC(=O)C(C)(CCC1(C)CC(=O)OC1=O)C(C)C(C)(C(=O)OC)C(C)C
InChIInChI=1S/C20H32O7/c1-12(2)20(6,17(24)26-8)13(3)19(5,16(23)25-7)10-9-18(4)11-14(21)27-15(18)22/h12-13H,9-11H2,1-8H3
InChIKeyUCUYPXJBDQUZHT-UHFFFAOYSA-N
XLogP2.90
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate with MolForge

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Related Compounds

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CID 53471753
3-[3-(3-Methylbutyl)-2-oxo-3-3,4,5-trihydrofuryl]propanoic acid
CID 5181496
cis-1-O-ethyl 2-O-methyl (1R,2R)-1-butylcyclopropane-1,2-dicarboxylate
CID 10966254
2,4,5,7-Tetrakis-(methoxycarbonyl)-2,4,5,7-tetramethyloctane
CID 13582292
dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate
CID 134961909
ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
CID 135079459
Hexamethyl hexane-1,2,3,4,5,6-hexacarboxylate
CID 316015
Methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate
CID 15827901
Znhbxjjuegedfz-uhfffaoysa-
CID 23266711
3-[(4-Ethyl-2,5-dioxooxolan-3-yl)methyl]-4-methyloxolane-2,5-dione
CID 17952423
Trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate
CID 18342267
Bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate
CID 18450371

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate?
The IUPAC name of dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate (CID 22944825) is dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate.
What is the SMILES notation for dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate?
The canonical SMILES for dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate is COC(=O)C(C)(CCC1(C)CC(=O)OC1=O)C(C)C(C)(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate?
The InChIKey is UCUYPXJBDQUZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O7/c1-12(2)20(6,17(24)26-8)13(3)19(5,16(23)25-7)10-9-18(4)11-14(21)27-15(18)22/h12-13H,9-11H2,1-8H3.
What are the key properties of dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate?
dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate has a molecular weight of 384.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,4-trimethyl-2-[2-(3-methyl-2,5-dioxooxolan-3-yl)ethyl]-4-propan-2-ylpentanedioate is sourced from PubChem (CID 22944825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).