2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene

C29H52 — CID 164594979

IUPAC2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene
SMILESCc1cc(C)c(CCCCCCC(C)(C)C)c(CCCCCCC(C)(C)C)c1C
InChIInChI=1S/C29H52/c1-23-22-24(2)26(18-14-10-12-16-20-28(4,5)6)27(25(23)3)19-15-11-13-17-21-29(7,8)9/h22H,10-21H2,1-9H3
InChIKeyVQPSHHJFJNOKIR-UHFFFAOYSA-N
MW400.74 g/mol
LogP9.69
Rot. Bonds12

About 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene

2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene (PubChem CID 164594979) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene.

Molecular Properties

Compound Name2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene
PubChem CID164594979
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Name2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene
SMILESCc1cc(C)c(CCCCCCC(C)(C)C)c(CCCCCCC(C)(C)C)c1C
InChIInChI=1S/C29H52/c1-23-22-24(2)26(18-14-10-12-16-20-28(4,5)6)27(25(23)3)19-15-11-13-17-21-29(7,8)9/h22H,10-21H2,1-9H3
InChIKeyVQPSHHJFJNOKIR-UHFFFAOYSA-N
XLogP9.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene?
The IUPAC name of 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene (CID 164594979) is 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene.
What is the SMILES notation for 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene?
The canonical SMILES for 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene is Cc1cc(C)c(CCCCCCC(C)(C)C)c(CCCCCCC(C)(C)C)c1C.
What is the InChIKey of 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene?
The InChIKey is VQPSHHJFJNOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52/c1-23-22-24(2)26(18-14-10-12-16-20-28(4,5)6)27(25(23)3)19-15-11-13-17-21-29(7,8)9/h22H,10-21H2,1-9H3.
What are the key properties of 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene?
2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene has a molecular weight of 400.74 g/mol, XLogP of 9.69, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene is sourced from PubChem (CID 164594979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).