(1-benzylperoxy-1-nonylheptadecoxy)benzene

C39H64O3 — CID 159299896

IUPAC(1-benzylperoxy-1-nonylheptadecoxy)benzene
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCC)(OOCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C39H64O3/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-29-35-39(41-38-32-26-23-27-33-38,34-28-20-18-10-8-6-4-2)42-40-36-37-30-24-22-25-31-37/h22-27,30-33H,3-21,28-29,34-36H2,1-2H3
InChIKeyLBEWIYHNWZLLRH-UHFFFAOYSA-N
MW580.94 g/mol
LogP12.92
Rot. Bonds29

About (1-benzylperoxy-1-nonylheptadecoxy)benzene

(1-benzylperoxy-1-nonylheptadecoxy)benzene (PubChem CID 159299896) has the molecular formula C39H64O3 and a molecular weight of 580.94 g/mol. Its IUPAC name is (1-benzylperoxy-1-nonylheptadecoxy)benzene.

Molecular Properties

Compound Name(1-benzylperoxy-1-nonylheptadecoxy)benzene
PubChem CID159299896
Molecular FormulaC39H64O3
Molecular Weight580.94 g/mol
Exact Mass580.49
IUPAC Name(1-benzylperoxy-1-nonylheptadecoxy)benzene
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCC)(OOCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C39H64O3/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-29-35-39(41-38-32-26-23-27-33-38,34-28-20-18-10-8-6-4-2)42-40-36-37-30-24-22-25-31-37/h22-27,30-33H,3-21,28-29,34-36H2,1-2H3
InChIKeyLBEWIYHNWZLLRH-UHFFFAOYSA-N
XLogP12.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diphenoxydecoxybenzene
CID 150135541
phenoxymethylbenzene;tetradecane
CID 175006528
dodecylperoxymethylbenzene
CID 88509810
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
hexakis(decane);ethylbenzene
CID 173398562
1,1-difluorohexoxymethylbenzene
CID 67797942
icos-1-enylperoxymethylbenzene
CID 173446690
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of (1-benzylperoxy-1-nonylheptadecoxy)benzene?
The IUPAC name of (1-benzylperoxy-1-nonylheptadecoxy)benzene (CID 159299896) is (1-benzylperoxy-1-nonylheptadecoxy)benzene.
What is the SMILES notation for (1-benzylperoxy-1-nonylheptadecoxy)benzene?
The canonical SMILES for (1-benzylperoxy-1-nonylheptadecoxy)benzene is CCCCCCCCCCCCCCCCC(CCCCCCCCC)(OOCc1ccccc1)Oc1ccccc1.
What is the InChIKey of (1-benzylperoxy-1-nonylheptadecoxy)benzene?
The InChIKey is LBEWIYHNWZLLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O3/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-29-35-39(41-38-32-26-23-27-33-38,34-28-20-18-10-8-6-4-2)42-40-36-37-30-24-22-25-31-37/h22-27,30-33H,3-21,28-29,34-36H2,1-2H3.
What are the key properties of (1-benzylperoxy-1-nonylheptadecoxy)benzene?
(1-benzylperoxy-1-nonylheptadecoxy)benzene has a molecular weight of 580.94 g/mol, XLogP of 12.92, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylperoxy-1-nonylheptadecoxy)benzene is sourced from PubChem (CID 159299896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).