3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene

C10H16O2 — CID 101410687

IUPAC3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene
SMILESC=CC(C(=C)C)C(OO)C(=C)C
InChIInChI=1S/C10H16O2/c1-6-9(7(2)3)10(12-11)8(4)5/h6,9-11H,1-2,4H2,3,5H3
InChIKeyUHRJQGLGELDGJZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.80
Rot. Bonds5

About 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene

3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene (PubChem CID 101410687) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene.

Molecular Properties

Compound Name3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene
PubChem CID101410687
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene
SMILESC=CC(C(=C)C)C(OO)C(=C)C
InChIInChI=1S/C10H16O2/c1-6-9(7(2)3)10(12-11)8(4)5/h6,9-11H,1-2,4H2,3,5H3
InChIKeyUHRJQGLGELDGJZ-UHFFFAOYSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-Ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 21630873
(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 10058252
(3S,4S)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 101663663
(3S,4R)-4-ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 162974269
(3R,4S)-4-ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 162974271
(3S,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene
CID 134927759
(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene
CID 134979643
(3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene
CID 134995709
3-Ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 85106747
3-Hydroperoxy-2,6-dimethylocta-1,7-diene
CID 91806620
5-Ethyl-4-methoxyhept-1-ene
CID 118028940
(E,2R)-2-hydroperoxy-4,7-dimethyldec-4-ene;propane
CID 142862015

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene?
The IUPAC name of 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene (CID 101410687) is 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene.
What is the SMILES notation for 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene?
The canonical SMILES for 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene is C=CC(C(=C)C)C(OO)C(=C)C.
What is the InChIKey of 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene?
The InChIKey is UHRJQGLGELDGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-9(7(2)3)10(12-11)8(4)5/h6,9-11H,1-2,4H2,3,5H3.
What are the key properties of 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene?
3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene has a molecular weight of 168.24 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-hydroperoxy-2,5-dimethylhexa-1,5-diene is sourced from PubChem (CID 101410687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).