1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol

C10H16O5 — CID 20717373

IUPAC1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol
SMILESC=C=C(C)OOCC(O)COOCC=C
InChIInChI=1S/C10H16O5/c1-4-6-12-13-7-10(11)8-14-15-9(3)5-2/h4,10-11H,1-2,6-8H2,3H3
InChIKeyNBKOHWMMTCBCMO-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.12
Rot. Bonds9

About 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol

1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol (PubChem CID 20717373) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol.

Molecular Properties

Compound Name1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol
PubChem CID20717373
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol
SMILESC=C=C(C)OOCC(O)COOCC=C
InChIInChI=1S/C10H16O5/c1-4-6-12-13-7-10(11)8-14-15-9(3)5-2/h4,10-11H,1-2,6-8H2,3H3
InChIKeyNBKOHWMMTCBCMO-UHFFFAOYSA-N
XLogP1.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol?
The IUPAC name of 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol (CID 20717373) is 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol.
What is the SMILES notation for 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol?
The canonical SMILES for 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol is C=C=C(C)OOCC(O)COOCC=C.
What is the InChIKey of 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol?
The InChIKey is NBKOHWMMTCBCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-6-12-13-7-10(11)8-14-15-9(3)5-2/h4,10-11H,1-2,6-8H2,3H3.
What are the key properties of 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol?
1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol has a molecular weight of 216.23 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-2,3-dien-2-ylperoxy-3-prop-2-enylperoxypropan-2-ol is sourced from PubChem (CID 20717373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).