1,1-dihydroperoxypentane

C5H12O4 — CID 10820579

IUPAC1,1-dihydroperoxypentane
SMILESCCCCC(OO)OO
InChIInChI=1S/C5H12O4/c1-2-3-4-5(8-6)9-7/h5-7H,2-4H2,1H3
InChIKeyLAKAXNCTLYGLOQ-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.48
Rot. Bonds5

About 1,1-dihydroperoxypentane

1,1-dihydroperoxypentane (PubChem CID 10820579) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 1,1-dihydroperoxypentane.

Molecular Properties

Compound Name1,1-dihydroperoxypentane
PubChem CID10820579
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name1,1-dihydroperoxypentane
SMILESCCCCC(OO)OO
InChIInChI=1S/C5H12O4/c1-2-3-4-5(8-6)9-7/h5-7H,2-4H2,1H3
InChIKeyLAKAXNCTLYGLOQ-UHFFFAOYSA-N
XLogP1.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dihydroperoxydecane
CID 54541536
1-butylperoxy-1-hydroperoxybutane
CID 174403349
1-methoxypentyl acetate
CID 18000534
3-hydroperoxyoctane
CID 22268892
1,1-dimethoxytetradecane
CID 13265409
CID 172720711
CID 172720711
CID 172776718
CID 172776718
1-acetyloxytetradecyl acetate
CID 88785738
4-phosphanyloctan-1-ol
CID 123799727
butane;ethane;3-methylheptan-2-ol
CID 176696047
1-hydroperoxyperoxy-2-methylhexane
CID 88552225
1-prop-1-enoxypentan-1-ol
CID 87692033

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroperoxypentane?
The IUPAC name of 1,1-dihydroperoxypentane (CID 10820579) is 1,1-dihydroperoxypentane.
What is the SMILES notation for 1,1-dihydroperoxypentane?
The canonical SMILES for 1,1-dihydroperoxypentane is CCCCC(OO)OO.
What is the InChIKey of 1,1-dihydroperoxypentane?
The InChIKey is LAKAXNCTLYGLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-2-3-4-5(8-6)9-7/h5-7H,2-4H2,1H3.
What are the key properties of 1,1-dihydroperoxypentane?
1,1-dihydroperoxypentane has a molecular weight of 136.15 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxypentane is sourced from PubChem (CID 10820579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).