2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C16H26O4 — CID 573049

IUPAC2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)C(C)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C16H26O4/c1-10(2)11(3)9-19-13(18)16-8-7-15(6,12(17)20-16)14(16,4)5/h10-11H,7-9H2,1-6H3
InChIKeyLHRBUBBQCREAAH-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.94
Rot. Bonds4

About 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 573049) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID573049
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)C(C)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C16H26O4/c1-10(2)11(3)9-19-13(18)16-8-7-15(6,12(17)20-16)14(16,4)5/h10-11H,7-9H2,1-6H3
InChIKeyLHRBUBBQCREAAH-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(+)-Camphanic acid
CID 181870
4,7,7-Trimethyl(2-oxabicyclo(2.2.1)hept-1-yl)carboxylic acid
CID 114518
Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
(1S,4R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo(2.2.1)heptane-1-carboxylic acid
CID 719817
Methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558180
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptanecarboxylic acid
CID 3787128
[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139039540
Fluoroester
CID 139104530
2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 162420350
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 12302326
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
CID 22386649
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
CID 23514570

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 573049) is 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)C(C)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is LHRBUBBQCREAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-10(2)11(3)9-19-13(18)16-8-7-15(6,12(17)20-16)14(16,4)5/h10-11H,7-9H2,1-6H3.
What are the key properties of 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 573049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).