1,2-di(undecyl)benzene

C28H50 — CID 3019479

IUPAC1,2-di(undecyl)benzene
SMILESCCCCCCCCCCCc1ccccc1CCCCCCCCCCC
InChIInChI=1S/C28H50/c1-3-5-7-9-11-13-15-17-19-23-27-25-21-22-26-28(27)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24H2,1-2H3
InChIKeyDZUCNDRXUNGSMM-UHFFFAOYSA-N
MW386.71 g/mol
LogP9.83
Rot. Bonds20

About 1,2-di(undecyl)benzene

1,2-di(undecyl)benzene (PubChem CID 3019479) has the molecular formula C28H50 and a molecular weight of 386.71 g/mol. Its IUPAC name is 1,2-di(undecyl)benzene.

Molecular Properties

Compound Name1,2-di(undecyl)benzene
PubChem CID3019479
Molecular FormulaC28H50
Molecular Weight386.71 g/mol
Exact Mass386.39
IUPAC Name1,2-di(undecyl)benzene
SMILESCCCCCCCCCCCc1ccccc1CCCCCCCCCCC
InChIInChI=1S/C28H50/c1-3-5-7-9-11-13-15-17-19-23-27-25-21-22-26-28(27)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24H2,1-2H3
InChIKeyDZUCNDRXUNGSMM-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 59.83
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(undecyl)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(nonadecyl)benzene
CID 101289987
1,2-dihexylbenzene;hydrate
CID 172833093
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-didecylbenzene;phosphonous acid
CID 70526437
carbonic acid;1,2-dioctylbenzene
CID 174715227
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
(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(undecyl)benzene?
The IUPAC name of 1,2-di(undecyl)benzene (CID 3019479) is 1,2-di(undecyl)benzene.
What is the SMILES notation for 1,2-di(undecyl)benzene?
The canonical SMILES for 1,2-di(undecyl)benzene is CCCCCCCCCCCc1ccccc1CCCCCCCCCCC.
What is the InChIKey of 1,2-di(undecyl)benzene?
The InChIKey is DZUCNDRXUNGSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50/c1-3-5-7-9-11-13-15-17-19-23-27-25-21-22-26-28(27)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24H2,1-2H3.
What are the key properties of 1,2-di(undecyl)benzene?
1,2-di(undecyl)benzene has a molecular weight of 386.71 g/mol, XLogP of 9.83, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(undecyl)benzene is sourced from PubChem (CID 3019479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).