(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate

C12H20O4 — CID 162873197

IUPAC(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate
SMILESCC(=O)OCC=C(C)CC=CC(C)(C)OO
InChIInChI=1S/C12H20O4/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)16-14/h5,7-8,14H,6,9H2,1-4H3
InChIKeyNIVZUOUZZAXUNY-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.71
Rot. Bonds6

About (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate

(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate (PubChem CID 162873197) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate.

Molecular Properties

Compound Name(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate
PubChem CID162873197
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate
SMILESCC(=O)OCC=C(C)CC=CC(C)(C)OO
InChIInChI=1S/C12H20O4/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)16-14/h5,7-8,14H,6,9H2,1-4H3
InChIKeyNIVZUOUZZAXUNY-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-diene
CID 173172590
3-methylbut-2-enyl acetate
CID 87304509
(2E,5E)-7-ethoxy-3,7-dimethylocta-2,5-dien-1-ol
CID 21079518
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469
5-hydroperoxy-5-methylhex-3-en-2-one
CID 165357980
4-hydroxybut-2-enyl acetate
CID 54073989
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
ethyl (3E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylaminooxy)-2,6-dimethylocta-3,6-dienoate
CID 11132814
[(E)-4,4-dimethyl-3-phenylpent-2-enyl] acetate
CID 11368271

Frequently Asked Questions

What is the IUPAC name of (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate?
The IUPAC name of (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate (CID 162873197) is (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate.
What is the SMILES notation for (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate?
The canonical SMILES for (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate is CC(=O)OCC=C(C)CC=CC(C)(C)OO.
What is the InChIKey of (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate?
The InChIKey is NIVZUOUZZAXUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)16-14/h5,7-8,14H,6,9H2,1-4H3.
What are the key properties of (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate?
(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate has a molecular weight of 228.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate is sourced from PubChem (CID 162873197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).