1,2-di(nonadecyl)benzene

C44H82 — CID 101289987

IUPAC1,2-di(nonadecyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCc1ccccc1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-41-37-38-42-44(43)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39-40H2,1-2H3
InChIKeyHWXRBYMFYQXAPR-UHFFFAOYSA-N
MW611.14 g/mol
LogP16.07
Rot. Bonds36

About 1,2-di(nonadecyl)benzene

1,2-di(nonadecyl)benzene (PubChem CID 101289987) has the molecular formula C44H82 and a molecular weight of 611.14 g/mol. Its IUPAC name is 1,2-di(nonadecyl)benzene.

Molecular Properties

Compound Name1,2-di(nonadecyl)benzene
PubChem CID101289987
Molecular FormulaC44H82
Molecular Weight611.14 g/mol
Exact Mass610.64
IUPAC Name1,2-di(nonadecyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCc1ccccc1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-41-37-38-42-44(43)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39-40H2,1-2H3
InChIKeyHWXRBYMFYQXAPR-UHFFFAOYSA-N
XLogP16.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,2-di(nonadecyl)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-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-didecylbenzene;phosphonous acid
CID 70526437
carbonic acid;1,2-dihexylbenzene
CID 174444225
1-(chloromethyl)-2-decylbenzene
CID 14385709
(2-heptylphenyl)methanamine
CID 57355618
(2-octylphenyl)methanol
CID 19826681
1-(2-fluoroethyl)-2-hexylbenzene
CID 141319097

Frequently Asked Questions

What is the IUPAC name of 1,2-di(nonadecyl)benzene?
The IUPAC name of 1,2-di(nonadecyl)benzene (CID 101289987) is 1,2-di(nonadecyl)benzene.
What is the SMILES notation for 1,2-di(nonadecyl)benzene?
The canonical SMILES for 1,2-di(nonadecyl)benzene is CCCCCCCCCCCCCCCCCCCc1ccccc1CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2-di(nonadecyl)benzene?
The InChIKey is HWXRBYMFYQXAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-41-37-38-42-44(43)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39-40H2,1-2H3.
What are the key properties of 1,2-di(nonadecyl)benzene?
1,2-di(nonadecyl)benzene has a molecular weight of 611.14 g/mol, XLogP of 16.07, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(nonadecyl)benzene is sourced from PubChem (CID 101289987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).