2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate

C21H40O7 — CID 158321310

IUPAC2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC.CCC(=O)C(C)(C)C.CC[C@@H](O)[C@](C)(O)C(=O)OC
InChIInChI=1S/C7H14O4.C7H12O2.C7H14O/c1-4-5(8)7(2,10)6(9)11-3;1-4-5-6(2)7(8)9-3;1-5-6(8)7(2,3)4/h5,8,10H,4H2,1-3H3;5H,4H2,1-3H3;5H2,1-4H3/b;6-5+;/t5-,7+;;/m1../s1
InChIKeyGOWPSROFRLOUCV-HLMSFSLZSA-N
MW404.54 g/mol
LogP3.21
Rot. Bonds6

About 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate

2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate (PubChem CID 158321310) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
PubChem CID158321310
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC.CCC(=O)C(C)(C)C.CC[C@@H](O)[C@](C)(O)C(=O)OC
InChIInChI=1S/C7H14O4.C7H12O2.C7H14O/c1-4-5(8)7(2,10)6(9)11-3;1-4-5-6(2)7(8)9-3;1-5-6(8)7(2,3)4/h5,8,10H,4H2,1-3H3;5H,4H2,1-3H3;5H2,1-4H3/b;6-5+;/t5-,7+;;/m1../s1
InChIKeyGOWPSROFRLOUCV-HLMSFSLZSA-N
XLogP3.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate with MolForge

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Related Compounds

Qinlactone A
CID 156581956
Qinlactone B
CID 156581957
3-Methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 141260257
(2,4-Dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate
CID 141329268
methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
CID 158072511

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
The IUPAC name of 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate (CID 158321310) is 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate.
What is the SMILES notation for 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
The canonical SMILES for 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate is CC/C=C(\C)C(=O)OC.CCC(=O)C(C)(C)C.CC[C@@H](O)[C@](C)(O)C(=O)OC.
What is the InChIKey of 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
The InChIKey is GOWPSROFRLOUCV-HLMSFSLZSA-N. The full InChI is InChI=1S/C7H14O4.C7H12O2.C7H14O/c1-4-5(8)7(2,10)6(9)11-3;1-4-5-6(2)7(8)9-3;1-5-6(8)7(2,3)4/h5,8,10H,4H2,1-3H3;5H,4H2,1-3H3;5H2,1-4H3/b;6-5+;/t5-,7+;;/m1../s1.
What are the key properties of 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate has a molecular weight of 404.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate is sourced from PubChem (CID 158321310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).