4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol

C10H14O4 — CID 136664221

IUPAC4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1C=C(/C=C/COO)C=CC1O
InChIInChI=1S/C10H14O4/c1-13-10-7-8(3-2-6-14-12)4-5-9(10)11/h2-5,7,9-12H,6H2,1H3/b3-2+
InChIKeyZANXDYYWOLDISZ-NSCUHMNNSA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds4

About 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol

4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol (PubChem CID 136664221) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol
PubChem CID136664221
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1C=C(/C=C/COO)C=CC1O
InChIInChI=1S/C10H14O4/c1-13-10-7-8(3-2-6-14-12)4-5-9(10)11/h2-5,7,9-12H,6H2,1H3/b3-2+
InChIKeyZANXDYYWOLDISZ-NSCUHMNNSA-N
XLogP0.90
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol (CID 136664221) is 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol is COC1C=C(/C=C/COO)C=CC1O.
What is the InChIKey of 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol?
The InChIKey is ZANXDYYWOLDISZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-10-7-8(3-2-6-14-12)4-5-9(10)11/h2-5,7,9-12H,6H2,1H3/b3-2+.
What are the key properties of 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol?
4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol has a molecular weight of 198.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-hydroperoxyprop-1-enyl]-6-methoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 136664221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).