butyl 6,6-dimethyl-4-oxooxane-2-carboxylate

C12H20O4 — CID 3826561

IUPACbutyl 6,6-dimethyl-4-oxooxane-2-carboxylate
SMILESCCCCOC(=O)C1CC(=O)CC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h10H,4-8H2,1-3H3
InChIKeyAYFPWWUYHJYXDU-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.86
Rot. Bonds4

About butyl 6,6-dimethyl-4-oxooxane-2-carboxylate

butyl 6,6-dimethyl-4-oxooxane-2-carboxylate (PubChem CID 3826561) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is butyl 6,6-dimethyl-4-oxooxane-2-carboxylate.

Molecular Properties

Compound Namebutyl 6,6-dimethyl-4-oxooxane-2-carboxylate
PubChem CID3826561
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namebutyl 6,6-dimethyl-4-oxooxane-2-carboxylate
SMILESCCCCOC(=O)C1CC(=O)CC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h10H,4-8H2,1-3H3
InChIKeyAYFPWWUYHJYXDU-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Oxaspiro(2,5)octane-2-carboxylic acid, tert-butyl ester
CID 52521
Ethyl 2-methyl-4-oxooxane-2-carboxylate
CID 85638718
Ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate
CID 102567624
2,2-Diethyl 4-oxooxane-2,2-dicarboxylate
CID 12809666
Diethyl (1-ethoxy-2-oxopentyl)propanedioate
CID 45382052
Diethyl (1-ethoxy-4-methyl-2-oxopentyl)propanedioate
CID 45382054
methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate
CID 132536293
methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate
CID 132536304
methyl (2S,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate
CID 139260409
methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate
CID 139260410
2-Methoxy-3,3-difluoro-4-oxo-6-methylheptanoic acid methyl ester
CID 15828585
2-(6'-Methoxycarbonyl-5'-methyl-2'-tetrahydropyranyl)propionic acid methyl ester
CID 543794

Frequently Asked Questions

What is the IUPAC name of butyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
The IUPAC name of butyl 6,6-dimethyl-4-oxooxane-2-carboxylate (CID 3826561) is butyl 6,6-dimethyl-4-oxooxane-2-carboxylate.
What is the SMILES notation for butyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
The canonical SMILES for butyl 6,6-dimethyl-4-oxooxane-2-carboxylate is CCCCOC(=O)C1CC(=O)CC(C)(C)O1.
What is the InChIKey of butyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
The InChIKey is AYFPWWUYHJYXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h10H,4-8H2,1-3H3.
What are the key properties of butyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
butyl 6,6-dimethyl-4-oxooxane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6,6-dimethyl-4-oxooxane-2-carboxylate is sourced from PubChem (CID 3826561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).