butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate

C14H22O5 — CID 89316639

IUPACbutyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
SMILESCCCCOC(=O)C(C)(C)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C14H22O5/c1-5-6-7-18-13(17)14(3,4)8-10-9(2)11(15)19-12(10)16/h9-10H,5-8H2,1-4H3
InChIKeyNYWLDJSHAHFSPM-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.08
Rot. Bonds6

About butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate

butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate (PubChem CID 89316639) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
PubChem CID89316639
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namebutyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
SMILESCCCCOC(=O)C(C)(C)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C14H22O5/c1-5-6-7-18-13(17)14(3,4)8-10-9(2)11(15)19-12(10)16/h9-10H,5-8H2,1-4H3
InChIKeyNYWLDJSHAHFSPM-UHFFFAOYSA-N
XLogP2.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2,2-dimethylbutanoate
CID 59940538
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate
CID 88941780
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
butyl 2-iodo-2-methylpropanoate
CID 87865989
heptyl 2,2-dimethylpentanoate
CID 138486216
butyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 151232274
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
The IUPAC name of butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate (CID 89316639) is butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate.
What is the SMILES notation for butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
The canonical SMILES for butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate is CCCCOC(=O)C(C)(C)CC1C(=O)OC(=O)C1C.
What is the InChIKey of butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
The InChIKey is NYWLDJSHAHFSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-6-7-18-13(17)14(3,4)8-10-9(2)11(15)19-12(10)16/h9-10H,5-8H2,1-4H3.
What are the key properties of butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate has a molecular weight of 270.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate is sourced from PubChem (CID 89316639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).