[(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite

C13H25NO4 — CID 163709313

IUPAC[(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite
SMILESC/C(=C\CCC(C)(OO)ON=O)CCCC(C)C
InChIInChI=1S/C13H25NO4/c1-11(2)7-5-8-12(3)9-6-10-13(4,18-16)17-14-15/h9,11,16H,5-8,10H2,1-4H3/b12-9+
InChIKeyKHUDALHXZIYZSR-FMIVXFBMSA-N
MW259.35 g/mol
LogP4.44
Rot. Bonds10

About [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite

[(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite (PubChem CID 163709313) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite.

Molecular Properties

Compound Name[(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite
PubChem CID163709313
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name[(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite
SMILESC/C(=C\CCC(C)(OO)ON=O)CCCC(C)C
InChIInChI=1S/C13H25NO4/c1-11(2)7-5-8-12(3)9-6-10-13(4,18-16)17-14-15/h9,11,16H,5-8,10H2,1-4H3/b12-9+
InChIKeyKHUDALHXZIYZSR-FMIVXFBMSA-N
XLogP4.44
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2,2-dimethoxy-6,10-dimethylundec-5-ene
CID 23352870
(E)-6,10-dimethyl-2,2-bis(2,2,2-trifluoroethoxy)undec-5-ene
CID 140695976
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadeca-5,9-diene
CID 140695963
(5Z,9Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadeca-5,9-diene
CID 90238479
(5E,9E)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadeca-5,9-diene
CID 90238470
2,6,10-trimethyl-14,14-bis(4-methylpentoxy)pentadeca-2,6,10-triene
CID 140780753
(E)-2,6,10-trimethylpentadec-9-en-6-ol
CID 129151559
2-ethoxy-6,10,14-trimethyl-2-(2,2,2-trifluoroethoxy)pentadec-5-ene
CID 162292188
magnesium;3,7,11-trimethyldodeca-2,6-diene;dichloride
CID 174246815
(E)-5,9,13,17-tetramethyl-1-nitrosooctadec-4-ene
CID 88939219
(6E)-3,7,11,15-tetramethylhexadeca-1,6-dien-3-ol
CID 15602246

Frequently Asked Questions

What is the IUPAC name of [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite?
The IUPAC name of [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite (CID 163709313) is [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite.
What is the SMILES notation for [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite?
The canonical SMILES for [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite is C/C(=C\CCC(C)(OO)ON=O)CCCC(C)C.
What is the InChIKey of [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite?
The InChIKey is KHUDALHXZIYZSR-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H25NO4/c1-11(2)7-5-8-12(3)9-6-10-13(4,18-16)17-14-15/h9,11,16H,5-8,10H2,1-4H3/b12-9+.
What are the key properties of [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite?
[(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite has a molecular weight of 259.35 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-hydroperoxy-6,10-dimethylundec-5-en-2-yl] nitrite is sourced from PubChem (CID 163709313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).