3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol

C20H28O5 — CID 162868720

IUPAC3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol
SMILESCOc1cc(C=CCO)ccc1OCC=C(C)CC=CC(C)(C)OO
InChIInChI=1S/C20H28O5/c1-16(7-5-12-20(2,3)25-22)11-14-24-18-10-9-17(8-6-13-21)15-19(18)23-4/h5-6,8-12,15,21-22H,7,13-14H2,1-4H3
InChIKeyZRKYZPSEADYXLE-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.24
Rot. Bonds10

About 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol

3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol (PubChem CID 162868720) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol
PubChem CID162868720
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol
SMILESCOc1cc(C=CCO)ccc1OCC=C(C)CC=CC(C)(C)OO
InChIInChI=1S/C20H28O5/c1-16(7-5-12-20(2,3)25-22)11-14-24-18-10-9-17(8-6-13-21)15-19(18)23-4/h5-6,8-12,15,21-22H,7,13-14H2,1-4H3
InChIKeyZRKYZPSEADYXLE-UHFFFAOYSA-N
XLogP4.24
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol with MolForge

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Related Compounds

8-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol
CID 162990839
3-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 163079433
(E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 145196289
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
10-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethyldeca-3,6-dien-2-ol
CID 163027506
3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 85214400
3-(3-amino-4-methoxyphenyl)prop-2-en-1-ol
CID 66664968
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
3-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334099
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl] (Z)-2-methylbut-2-enoate
CID 46918723

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol?
The IUPAC name of 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol (CID 162868720) is 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol.
What is the SMILES notation for 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol?
The canonical SMILES for 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol is COc1cc(C=CCO)ccc1OCC=C(C)CC=CC(C)(C)OO.
What is the InChIKey of 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol?
The InChIKey is ZRKYZPSEADYXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-16(7-5-12-20(2,3)25-22)11-14-24-18-10-9-17(8-6-13-21)15-19(18)23-4/h5-6,8-12,15,21-22H,7,13-14H2,1-4H3.
What are the key properties of 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol?
3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol has a molecular weight of 348.44 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol is sourced from PubChem (CID 162868720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).