1-(1-hydroperoxyundecyl)-2-methylbenzene

C18H30O2 — CID 87550617

IUPAC1-(1-hydroperoxyundecyl)-2-methylbenzene
SMILESCCCCCCCCCCC(OO)c1ccccc1C
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-15-18(20-19)17-14-12-11-13-16(17)2/h11-14,18-19H,3-10,15H2,1-2H3
InChIKeyFPXZKMGHBVXUJH-UHFFFAOYSA-N
MW278.44 g/mol
LogP6.06
Rot. Bonds11

About 1-(1-hydroperoxyundecyl)-2-methylbenzene

1-(1-hydroperoxyundecyl)-2-methylbenzene (PubChem CID 87550617) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(1-hydroperoxyundecyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-hydroperoxyundecyl)-2-methylbenzene
PubChem CID87550617
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-(1-hydroperoxyundecyl)-2-methylbenzene
SMILESCCCCCCCCCCC(OO)c1ccccc1C
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-15-18(20-19)17-14-12-11-13-16(17)2/h11-14,18-19H,3-10,15H2,1-2H3
InChIKeyFPXZKMGHBVXUJH-UHFFFAOYSA-N
XLogP6.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-(1-hydroperoxyundecyl)-2-methylbenzene 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

1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
2-(2-methylphenyl)-2-octan-2-yloxyethanamine
CID 55018718
1-(1-bromononyl)-2-methylbenzene
CID 174984937
1-decan-3-yl-2-methylbenzene
CID 152506171
1-(2-methylphenyl)nonan-1-amine
CID 63412316
2-(2-methylphenyl)decan-1-amine
CID 79421405
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086
1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
1-(2-methylphenyl)heptadecane-1-sulfonic acid
CID 23043373
CID 21267009
CID 21267009
1-(3-iodoundecan-2-yl)-2-methylbenzene
CID 70542707

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroperoxyundecyl)-2-methylbenzene?
The IUPAC name of 1-(1-hydroperoxyundecyl)-2-methylbenzene (CID 87550617) is 1-(1-hydroperoxyundecyl)-2-methylbenzene.
What is the SMILES notation for 1-(1-hydroperoxyundecyl)-2-methylbenzene?
The canonical SMILES for 1-(1-hydroperoxyundecyl)-2-methylbenzene is CCCCCCCCCCC(OO)c1ccccc1C.
What is the InChIKey of 1-(1-hydroperoxyundecyl)-2-methylbenzene?
The InChIKey is FPXZKMGHBVXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-15-18(20-19)17-14-12-11-13-16(17)2/h11-14,18-19H,3-10,15H2,1-2H3.
What are the key properties of 1-(1-hydroperoxyundecyl)-2-methylbenzene?
1-(1-hydroperoxyundecyl)-2-methylbenzene has a molecular weight of 278.44 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroperoxyundecyl)-2-methylbenzene is sourced from PubChem (CID 87550617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).