2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid

C12H22O7 — CID 21133607

IUPAC2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid
SMILESC=C(C)OC(C)C(OO)C(C)C(C)C(OO)C(=O)O
InChIInChI=1S/C12H22O7/c1-6(2)17-9(5)10(18-15)7(3)8(4)11(19-16)12(13)14/h7-11,15-16H,1H2,2-5H3,(H,13,14)
InChIKeyGGWNXMYXRLVIQS-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.00
Rot. Bonds9

About 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid

2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid (PubChem CID 21133607) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid.

Molecular Properties

Compound Name2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid
PubChem CID21133607
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid
SMILESC=C(C)OC(C)C(OO)C(C)C(C)C(OO)C(=O)O
InChIInChI=1S/C12H22O7/c1-6(2)17-9(5)10(18-15)7(3)8(4)11(19-16)12(13)14/h7-11,15-16H,1H2,2-5H3,(H,13,14)
InChIKeyGGWNXMYXRLVIQS-UHFFFAOYSA-N
XLogP2.00
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroperoxybutanedioic acid
CID 22714827
2-hydroperoxy-3-methylbutanedioic acid
CID 174940520
(2R)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 135040544
2,5-dihydroperoxy-3,4-dimethyl-5-(1-methylcyclohexyl)pentanoic acid
CID 21133604
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
2,3-bis(acetylperoxy)butanedioic acid
CID 174892371
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
3-chlorobutan-2-yl hydrogen carbonate
CID 18667716
(2S,3S)-3-hydroperoxybutan-2-ol
CID 133064662

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid?
The IUPAC name of 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid (CID 21133607) is 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid.
What is the SMILES notation for 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid?
The canonical SMILES for 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid is C=C(C)OC(C)C(OO)C(C)C(C)C(OO)C(=O)O.
What is the InChIKey of 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid?
The InChIKey is GGWNXMYXRLVIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7/c1-6(2)17-9(5)10(18-15)7(3)8(4)11(19-16)12(13)14/h7-11,15-16H,1H2,2-5H3,(H,13,14).
What are the key properties of 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid?
2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroperoxy-3,4-dimethyl-6-prop-1-en-2-yloxyheptanoic acid is sourced from PubChem (CID 21133607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).