1-hydroperoxy-3-methoxybutane

C5H12O3 — CID 18475070

IUPAC1-hydroperoxy-3-methoxybutane
SMILESCOC(C)CCOO
InChIInChI=1S/C5H12O3/c1-5(7-2)3-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyQRFIRSVQBRFSDP-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.90
Rot. Bonds4

About 1-hydroperoxy-3-methoxybutane

1-hydroperoxy-3-methoxybutane (PubChem CID 18475070) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-hydroperoxy-3-methoxybutane.

Molecular Properties

Compound Name1-hydroperoxy-3-methoxybutane
PubChem CID18475070
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Name1-hydroperoxy-3-methoxybutane
SMILESCOC(C)CCOO
InChIInChI=1S/C5H12O3/c1-5(7-2)3-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyQRFIRSVQBRFSDP-UHFFFAOYSA-N
XLogP0.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(3-methoxybutylperoxy) carbonate
CID 87435267
[(3S)-3-methoxybutyl] propanoate
CID 102330926
bis(3-methoxybutyl) pentanedioate
CID 91752160
3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate
CID 91446158
bis(3-methoxybutyl) 2,2-dimethylpropanedioate
CID 101278725
4-hydroperoxy-1-(4-hydroperoxy-2-methylbutoxy)-2-methylbutane
CID 88736696
3-methoxybutylsilane
CID 175157864
3-methoxybutoxy 3-methoxybutyl carbonate
CID 22901749
[(3R)-3-methoxybutyl] 3-chloropropanoate
CID 129359861
butyl 3-methoxybutyl carbonate
CID 87247600
3-methoxybutyl acetate;3-methoxypentyl acetate
CID 160531415
(2S)-2-amino-5-methoxyhexan-1-ol
CID 58308158

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-3-methoxybutane?
The IUPAC name of 1-hydroperoxy-3-methoxybutane (CID 18475070) is 1-hydroperoxy-3-methoxybutane.
What is the SMILES notation for 1-hydroperoxy-3-methoxybutane?
The canonical SMILES for 1-hydroperoxy-3-methoxybutane is COC(C)CCOO.
What is the InChIKey of 1-hydroperoxy-3-methoxybutane?
The InChIKey is QRFIRSVQBRFSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3/c1-5(7-2)3-4-8-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-hydroperoxy-3-methoxybutane?
1-hydroperoxy-3-methoxybutane has a molecular weight of 120.15 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-3-methoxybutane is sourced from PubChem (CID 18475070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).