(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene

C7H12O2 — CID 89084201

IUPAC(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene
SMILESC/C=C\C(=C/C)COO
InChIInChI=1S/C7H12O2/c1-3-5-7(4-2)6-9-8/h3-5,8H,6H2,1-2H3/b5-3-,7-4+
InChIKeySXURBUWAXHGZDE-XKSOLRDRSA-N
MW128.17 g/mol
LogP2.00
Rot. Bonds3

About (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene

(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene (PubChem CID 89084201) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene
PubChem CID89084201
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene
SMILESC/C=C\C(=C/C)COO
InChIInChI=1S/C7H12O2/c1-3-5-7(4-2)6-9-8/h3-5,8H,6H2,1-2H3/b5-3-,7-4+
InChIKeySXURBUWAXHGZDE-XKSOLRDRSA-N
XLogP2.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(2E,4Z)-3-(2-bromoethoxymethyl)hexa-2,4-diene
CID 145079816
1-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-methylbenzene
CID 88575510
(Z,2E)-2-ethylidenepent-3-en-1-ol;methanol
CID 144920748
ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol
CID 143332948
[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] formate
CID 143198553
(Z,2E)-2-ethylidene-N,N-dimethylpent-3-en-1-amine
CID 156713234
ethane;ethene;(2Z,4Z)-3-ethylhexa-2,4-diene
CID 144709527
N-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-hydroxybenzamide
CID 163634351
acetylene;1-[(Z,2E)-2-ethylidenepent-3-enoxy]pentan-2-ol
CID 143642417
1-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-propylbenzene
CID 167457569
(2Z,4E)-4-(sulfanyloxymethyl)hepta-2,4-diene
CID 142317343
(Z,4Z)-4-ethylidene-7-methyloct-2-ene
CID 142183675

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene?
The IUPAC name of (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene (CID 89084201) is (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene.
What is the SMILES notation for (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene?
The canonical SMILES for (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene is C/C=C\C(=C/C)COO.
What is the InChIKey of (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene?
The InChIKey is SXURBUWAXHGZDE-XKSOLRDRSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(4-2)6-9-8/h3-5,8H,6H2,1-2H3/b5-3-,7-4+.
What are the key properties of (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene?
(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene has a molecular weight of 128.17 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene is sourced from PubChem (CID 89084201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).