methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate

C10H18O4 — CID 57118798

IUPACmethyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
SMILESCOC(=O)OC(C(C)C)C(C)(C)C=O
InChIInChI=1S/C10H18O4/c1-7(2)8(10(3,4)6-11)14-9(12)13-5/h6-8H,1-5H3
InChIKeyFMCIHJFVLYKVHW-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.02
Rot. Bonds4

About methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate

methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate (PubChem CID 57118798) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate.

Molecular Properties

Compound Namemethyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
PubChem CID57118798
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
SMILESCOC(=O)OC(C(C)C)C(C)(C)C=O
InChIInChI=1S/C10H18O4/c1-7(2)8(10(3,4)6-11)14-9(12)13-5/h6-8H,1-5H3
InChIKeyFMCIHJFVLYKVHW-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
3-methoxy-2,2-dimethylbutanal
CID 12739595
2,2,3,5,6-pentamethyl-4-oxoheptanal
CID 173345274
[(E)-2,6-dimethylhept-4-en-3-yl] methyl carbonate
CID 101081249
3-hydroxy-3-methoxy-2,2-dimethylpropanal
CID 123817001
2,3,3-trimethyl-4-oxobutanoic acid
CID 88875701
bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate
CID 87610614
3,3-dihydroxy-2,2-dimethylpropanal
CID 87114875
2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 164747151
methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate
CID 101148499
(2R)-2-methoxy-2-(methylamino)-3-oxopropanoic acid
CID 87241640

Frequently Asked Questions

What is the IUPAC name of methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate?
The IUPAC name of methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate (CID 57118798) is methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate.
What is the SMILES notation for methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate?
The canonical SMILES for methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate is COC(=O)OC(C(C)C)C(C)(C)C=O.
What is the InChIKey of methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate?
The InChIKey is FMCIHJFVLYKVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(2)8(10(3,4)6-11)14-9(12)13-5/h6-8H,1-5H3.
What are the key properties of methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate?
methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate has a molecular weight of 202.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate is sourced from PubChem (CID 57118798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).