[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate

C11H20O4 — CID 10775098

IUPAC[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate
SMILESCCC(=O)[C@@H](C)[C@@H](OC(=O)OC)C(C)C
InChIInChI=1S/C11H20O4/c1-6-9(12)8(4)10(7(2)3)15-11(13)14-5/h7-8,10H,6H2,1-5H3/t8-,10+/m1/s1
InChIKeyPKFQPHFGQJZZII-SCZZXKLOSA-N
MW216.28 g/mol
LogP2.41
Rot. Bonds5

About [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate

[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate (PubChem CID 10775098) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate
PubChem CID10775098
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate
SMILESCCC(=O)[C@@H](C)[C@@H](OC(=O)OC)C(C)C
InChIInChI=1S/C11H20O4/c1-6-9(12)8(4)10(7(2)3)15-11(13)14-5/h7-8,10H,6H2,1-5H3/t8-,10+/m1/s1
InChIKeyPKFQPHFGQJZZII-SCZZXKLOSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
(4S,5R)-4,6-dimethyl-5-trimethylsilyloxyheptan-3-one
CID 11701394
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840
4,5,6-trimethylheptan-3-one
CID 123222791
6-methoxy-4,5-dimethylhexan-3-one
CID 79416996
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate
CID 11715459
(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one
CID 102183052
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
4-methoxy-5-methylhexan-3-one
CID 83225971
Butyldioxy, 1-methyl-2-oxo-
CID 100939807
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
CID 11084857

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate?
The IUPAC name of [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate (CID 10775098) is [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate.
What is the SMILES notation for [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate?
The canonical SMILES for [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate is CCC(=O)[C@@H](C)[C@@H](OC(=O)OC)C(C)C.
What is the InChIKey of [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate?
The InChIKey is PKFQPHFGQJZZII-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-9(12)8(4)10(7(2)3)15-11(13)14-5/h7-8,10H,6H2,1-5H3/t8-,10+/m1/s1.
What are the key properties of [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate?
[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate has a molecular weight of 216.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate is sourced from PubChem (CID 10775098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).