1,4-dihydroperoxybutan-2-ol

C4H10O5 — CID 57220636

IUPAC1,4-dihydroperoxybutan-2-ol
SMILESOOCCC(O)COO
InChIInChI=1S/C4H10O5/c5-4(3-9-7)1-2-8-6/h4-7H,1-3H2
InChIKeyFITFOJONXJZRKZ-UHFFFAOYSA-N
MW138.12 g/mol
LogP-0.28
Rot. Bonds5

About 1,4-dihydroperoxybutan-2-ol

1,4-dihydroperoxybutan-2-ol (PubChem CID 57220636) has the molecular formula C4H10O5 and a molecular weight of 138.12 g/mol. Its IUPAC name is 1,4-dihydroperoxybutan-2-ol.

Molecular Properties

Compound Name1,4-dihydroperoxybutan-2-ol
PubChem CID57220636
Molecular FormulaC4H10O5
Molecular Weight138.12 g/mol
Exact Mass138.05
IUPAC Name1,4-dihydroperoxybutan-2-ol
SMILESOOCCC(O)COO
InChIInChI=1S/C4H10O5/c5-4(3-9-7)1-2-8-6/h4-7H,1-3H2
InChIKeyFITFOJONXJZRKZ-UHFFFAOYSA-N
XLogP-0.28
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-hydroxy-4-methoxybutoxy)ethoxy]-1-methoxybutan-2-ol
CID 177262211
4-hydroperoxy-1-(4-hydroperoxy-2-methylbutoxy)-2-methylbutane
CID 88736696
(2R,3R)-2,3-bis(2-hydroperoxyethyl)butane-1,4-diol
CID 58565866
4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
CID 177262204
1-amino-2-hydroperoxyethanol
CID 173374285
1,4-bis(3-methylbut-2-enoxy)butan-2-ol
CID 164773983
1-hydroperoxy-3-methoxybutane
CID 18475070
4-[8-(3-hydroxy-4-methoxybutoxy)octoxy]-1-methoxybutan-2-ol
CID 177262274
1-ethoxy-4-propoxybutan-2-ol
CID 105111761
(2R,5S)-6-methoxyhexane-1,2,5-triol
CID 130342864
28-hydroperoxyoctacosan-13-ol
CID 150235554
1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol
CID 161370706

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroperoxybutan-2-ol?
The IUPAC name of 1,4-dihydroperoxybutan-2-ol (CID 57220636) is 1,4-dihydroperoxybutan-2-ol.
What is the SMILES notation for 1,4-dihydroperoxybutan-2-ol?
The canonical SMILES for 1,4-dihydroperoxybutan-2-ol is OOCCC(O)COO.
What is the InChIKey of 1,4-dihydroperoxybutan-2-ol?
The InChIKey is FITFOJONXJZRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5/c5-4(3-9-7)1-2-8-6/h4-7H,1-3H2.
What are the key properties of 1,4-dihydroperoxybutan-2-ol?
1,4-dihydroperoxybutan-2-ol has a molecular weight of 138.12 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroperoxybutan-2-ol is sourced from PubChem (CID 57220636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).