2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol

C8H16O4 — CID 101482097

IUPAC2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol
SMILESC=CCOCCC(C)(CO)OO
InChIInChI=1S/C8H16O4/c1-3-5-11-6-4-8(2,7-9)12-10/h3,9-10H,1,4-7H2,2H3
InChIKeyFEKXZXNXDQHCAE-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.82
Rot. Bonds7

About 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol

2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol (PubChem CID 101482097) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol.

Molecular Properties

Compound Name2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol
PubChem CID101482097
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol
SMILESC=CCOCCC(C)(CO)OO
InChIInChI=1S/C8H16O4/c1-3-5-11-6-4-8(2,7-9)12-10/h3,9-10H,1,4-7H2,2H3
InChIKeyFEKXZXNXDQHCAE-UHFFFAOYSA-N
XLogP0.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol?
The IUPAC name of 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol (CID 101482097) is 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol.
What is the SMILES notation for 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol?
The canonical SMILES for 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol is C=CCOCCC(C)(CO)OO.
What is the InChIKey of 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol?
The InChIKey is FEKXZXNXDQHCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-5-11-6-4-8(2,7-9)12-10/h3,9-10H,1,4-7H2,2H3.
What are the key properties of 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol?
2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol has a molecular weight of 176.21 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol is sourced from PubChem (CID 101482097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).