3-hydroperoxy-2-methylhex-1-ene

C7H14O2 — CID 12949710

IUPAC3-hydroperoxy-2-methylhex-1-ene
SMILESC=C(C)C(CCC)OO
InChIInChI=1S/C7H14O2/c1-4-5-7(9-8)6(2)3/h7-8H,2,4-5H2,1,3H3
InChIKeyQQBRRPMKJTVEAE-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.22
Rot. Bonds4

About 3-hydroperoxy-2-methylhex-1-ene

3-hydroperoxy-2-methylhex-1-ene (PubChem CID 12949710) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 3-hydroperoxy-2-methylhex-1-ene.

Molecular Properties

Compound Name3-hydroperoxy-2-methylhex-1-ene
PubChem CID12949710
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name3-hydroperoxy-2-methylhex-1-ene
SMILESC=C(C)C(CCC)OO
InChIInChI=1S/C7H14O2/c1-4-5-7(9-8)6(2)3/h7-8H,2,4-5H2,1,3H3
InChIKeyQQBRRPMKJTVEAE-UHFFFAOYSA-N
XLogP2.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.22
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

3-methoxy-2-methylhex-1-ene
CID 123417422
5-hydroperoxy-6-methylhept-6-en-2-ol
CID 58114812
2,6-dihydroperoxy-7-methyl-3-methylideneoct-7-en-1-ol
CID 102244912
(3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium
CID 58445532
(3S,4S)-3-hydroperoxy-2-methylhept-1-en-4-ol
CID 101416470
6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-ol
CID 76711660
tert-butyl-dimethyl-(2-methylhex-1-en-3-yloxy)silane
CID 101446444
1-prop-1-en-2-yloxybutan-1-ol
CID 141138090
[(2-Methylhept-1-en-3-yl)oxy]di(propan-2-yl)silane
CID 78061225
4-ethoxy-2-methylhept-1-en-3-one
CID 116707899
3-(2-methylprop-2-enoxy)hexan-2-one
CID 143554575
ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate
CID 143554574

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-2-methylhex-1-ene?
The IUPAC name of 3-hydroperoxy-2-methylhex-1-ene (CID 12949710) is 3-hydroperoxy-2-methylhex-1-ene.
What is the SMILES notation for 3-hydroperoxy-2-methylhex-1-ene?
The canonical SMILES for 3-hydroperoxy-2-methylhex-1-ene is C=C(C)C(CCC)OO.
What is the InChIKey of 3-hydroperoxy-2-methylhex-1-ene?
The InChIKey is QQBRRPMKJTVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-5-7(9-8)6(2)3/h7-8H,2,4-5H2,1,3H3.
What are the key properties of 3-hydroperoxy-2-methylhex-1-ene?
3-hydroperoxy-2-methylhex-1-ene has a molecular weight of 130.19 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-2-methylhex-1-ene is sourced from PubChem (CID 12949710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).