1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate

C17H30O6 — CID 21134944

IUPAC1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCOC(=O)C(C)(C)CC)C(=O)OC
InChIInChI=1S/C17H30O6/c1-8-12(13(18)21-7)10-17(5,6)15(20)23-11-22-14(19)16(3,4)9-2/h12H,8-11H2,1-7H3
InChIKeyCFZQZBXHUGXGTA-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.08
Rot. Bonds9

About 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate

1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 21134944) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
PubChem CID21134944
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCOC(=O)C(C)(C)CC)C(=O)OC
InChIInChI=1S/C17H30O6/c1-8-12(13(18)21-7)10-17(5,6)15(20)23-11-22-14(19)16(3,4)9-2/h12H,8-11H2,1-7H3
InChIKeyCFZQZBXHUGXGTA-UHFFFAOYSA-N
XLogP3.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 3-propylpentanedioate
CID 21678125
Dimethyl 2-ethylpentanedioate
CID 581802
3-Methoxycarbonylmethylhexanedioic acid, dimethyl ester
CID 588217
Dimethyl 2-ethyl-2-methylpentanedioate
CID 15921976
Dimethyl 2(s)-2-ethyl-2-methylglutarate
CID 11424215
Dimethyl 3-isobutyl-3-methylglutarate
CID 642287
Methyl 4-dimethoxymethyl-hexanoate
CID 12952916
Ethyl 4-(diethoxymethyl)hexanoate
CID 12952917
5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 18721111
5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 20768158
Dimethyl 2-ethyl-2,4-dimethylpentanedioate
CID 21348330
Dimethyl 2-ethyl-2,4,4-trimethylpentanedioate
CID 22942692

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate (CID 21134944) is 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCOC(=O)C(C)(C)CC)C(=O)OC.
What is the InChIKey of 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is CFZQZBXHUGXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-8-12(13(18)21-7)10-17(5,6)15(20)23-11-22-14(19)16(3,4)9-2/h12H,8-11H2,1-7H3.
What are the key properties of 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 330.42 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethylbutanoyloxymethyl) 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 21134944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).