acetic acid;3-hydroperoxyprop-1-ene

C5H10O4 — CID 174162308

IUPACacetic acid;3-hydroperoxyprop-1-ene
SMILESC=CCOO.CC(=O)O
InChIInChI=1S/C3H6O2.C2H4O2/c1-2-3-5-4;1-2(3)4/h2,4H,1,3H2;1H3,(H,3,4)
InChIKeyQJOFQQVOTCFETP-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.75
Rot. Bonds2

About acetic acid;3-hydroperoxyprop-1-ene

acetic acid;3-hydroperoxyprop-1-ene (PubChem CID 174162308) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is acetic acid;3-hydroperoxyprop-1-ene.

Molecular Properties

Compound Nameacetic acid;3-hydroperoxyprop-1-ene
PubChem CID174162308
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Nameacetic acid;3-hydroperoxyprop-1-ene
SMILESC=CCOO.CC(=O)O
InChIInChI=1S/C3H6O2.C2H4O2/c1-2-3-5-4;1-2(3)4/h2,4H,1,3H2;1H3,(H,3,4)
InChIKeyQJOFQQVOTCFETP-UHFFFAOYSA-N
XLogP0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;3-hydroperoxyprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;but-1-ene
CID 88520349
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
acetic acid;ruthenium
CID 175502908
4-hydroperoxybut-2-enoic acid
CID 54116733
acetic acid;carbonic acid;prop-1-ene
CID 87718804
acetic acid;ethenethiol
CID 158183223
acetic acid;ethoxyethane;prop-1-ene
CID 87985609
2-prop-2-enoxyiminopropanoic acid
CID 54318593
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
3-prop-2-enoxybut-3-en-2-one
CID 71774350
CID 173346876
CID 173346876
acetic acid;hexa-1,4-diene
CID 174398643

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-hydroperoxyprop-1-ene?
The IUPAC name of acetic acid;3-hydroperoxyprop-1-ene (CID 174162308) is acetic acid;3-hydroperoxyprop-1-ene.
What is the SMILES notation for acetic acid;3-hydroperoxyprop-1-ene?
The canonical SMILES for acetic acid;3-hydroperoxyprop-1-ene is C=CCOO.CC(=O)O.
What is the InChIKey of acetic acid;3-hydroperoxyprop-1-ene?
The InChIKey is QJOFQQVOTCFETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H4O2/c1-2-3-5-4;1-2(3)4/h2,4H,1,3H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-hydroperoxyprop-1-ene?
acetic acid;3-hydroperoxyprop-1-ene has a molecular weight of 134.13 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-hydroperoxyprop-1-ene is sourced from PubChem (CID 174162308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).