1,3-bis(3-butylperoxypropyl)benzene

C20H34O4 — CID 142762210

IUPAC1,3-bis(3-butylperoxypropyl)benzene
SMILESCCCCOOCCCc1cccc(CCCOOCCCC)c1
InChIInChI=1S/C20H34O4/c1-3-5-14-21-23-16-8-12-19-10-7-11-20(18-19)13-9-17-24-22-15-6-4-2/h7,10-11,18H,3-6,8-9,12-17H2,1-2H3
InChIKeyZQIFJWSAGWHXGC-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.05
Rot. Bonds16

About 1,3-bis(3-butylperoxypropyl)benzene

1,3-bis(3-butylperoxypropyl)benzene (PubChem CID 142762210) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1,3-bis(3-butylperoxypropyl)benzene.

Molecular Properties

Compound Name1,3-bis(3-butylperoxypropyl)benzene
PubChem CID142762210
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1,3-bis(3-butylperoxypropyl)benzene
SMILESCCCCOOCCCc1cccc(CCCOOCCCC)c1
InChIInChI=1S/C20H34O4/c1-3-5-14-21-23-16-8-12-19-10-7-11-20(18-19)13-9-17-24-22-15-6-4-2/h7,10-11,18H,3-6,8-9,12-17H2,1-2H3
InChIKeyZQIFJWSAGWHXGC-UHFFFAOYSA-N
XLogP5.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-bis(3-butylperoxypropyl)benzene 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

1,3-di(tetradecyl)benzene
CID 91053224
1-(iodomethyl)-3-pentylbenzene
CID 89328512
2-(3-pentylphenyl)ethanol
CID 163236984
3-[3-(3-methoxypropyl)phenyl]-N-methylpropan-1-amine
CID 143800069
1-(3-bromopropyl)-3-propylbenzene
CID 116545899
1,3-dipentylbenzene;fluorobenzene
CID 174957175
1-butyl-3-prop-2-enylbenzene
CID 140596641
1-(bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
1-benzyl-3-pentadecylbenzene
CID 173121378
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1-methoxy-3-nonadecylbenzene
CID 154507578

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-butylperoxypropyl)benzene?
The IUPAC name of 1,3-bis(3-butylperoxypropyl)benzene (CID 142762210) is 1,3-bis(3-butylperoxypropyl)benzene.
What is the SMILES notation for 1,3-bis(3-butylperoxypropyl)benzene?
The canonical SMILES for 1,3-bis(3-butylperoxypropyl)benzene is CCCCOOCCCc1cccc(CCCOOCCCC)c1.
What is the InChIKey of 1,3-bis(3-butylperoxypropyl)benzene?
The InChIKey is ZQIFJWSAGWHXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-14-21-23-16-8-12-19-10-7-11-20(18-19)13-9-17-24-22-15-6-4-2/h7,10-11,18H,3-6,8-9,12-17H2,1-2H3.
What are the key properties of 1,3-bis(3-butylperoxypropyl)benzene?
1,3-bis(3-butylperoxypropyl)benzene has a molecular weight of 338.49 g/mol, XLogP of 5.05, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-butylperoxypropyl)benzene is sourced from PubChem (CID 142762210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).