(3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene

C8H12O2 — CID 145263445

IUPAC(3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C(/C)OO
InChIInChI=1S/C8H12O2/c1-4-5-7(2)6-8(3)10-9/h4-6,9H,1H2,2-3H3/b7-5-,8-6+
InChIKeyWYCSEJCLCXDEMI-CGXWXWIYSA-N
MW140.18 g/mol
LogP2.51
Rot. Bonds3

About (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene

(3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene (PubChem CID 145263445) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene
PubChem CID145263445
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C(/C)OO
InChIInChI=1S/C8H12O2/c1-4-5-7(2)6-8(3)10-9/h4-6,9H,1H2,2-3H3/b7-5-,8-6+
InChIKeyWYCSEJCLCXDEMI-CGXWXWIYSA-N
XLogP2.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-6-(2,2-difluoroethoxy)-4-methylhepta-1,3,5-triene
CID 144673111
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
(3Z,5Z)-4,6-dimethylocta-1,3,5-triene
CID 142052852
(3E,5Z)-3-bromo-5-methylocta-1,3,5,7-tetraene;ethane
CID 144847010
(3E,5E)-2-(dibromomethyl)-3,5-dimethylocta-1,3,5,7-tetraene
CID 167298900
(4E,6E)-4,6-dimethylnona-1,4,6,8-tetraen-2-ol
CID 118001222
ethane;ethene;(3Z)-3-methylhexa-1,3,5-triene
CID 145383595
3-methylhexa-1,3,5-trien-1-ol
CID 173388708
(1Z,3Z)-1-cyclobutyl-3-methylhexa-1,3,5-trien-1-amine
CID 89170110
2-[(2E,4Z)-4-methylhepta-2,4,6-trien-2-yl]cyclopropan-1-amine
CID 126706666
fluoroform;(3Z)-3-methylhexa-1,3,5-triene
CID 142106535
4-propan-2-yloxypenta-1,3-diene
CID 123824588

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene (CID 145263445) is (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene is C=C/C=C(C)\C=C(/C)OO.
What is the InChIKey of (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene?
The InChIKey is WYCSEJCLCXDEMI-CGXWXWIYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-7(2)6-8(3)10-9/h4-6,9H,1H2,2-3H3/b7-5-,8-6+.
What are the key properties of (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene?
(3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene has a molecular weight of 140.18 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-hydroperoxy-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 145263445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).