1,3-ditert-butyl-2-tridecylbenzene

C27H48 — CID 56637291

IUPAC1,3-ditert-butyl-2-tridecylbenzene
SMILESCCCCCCCCCCCCCc1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C27H48/c1-8-9-10-11-12-13-14-15-16-17-18-20-23-24(26(2,3)4)21-19-22-25(23)27(5,6)7/h19,21-22H,8-18,20H2,1-7H3
InChIKeyWTXNUVLLQZFOBI-UHFFFAOYSA-N
MW372.68 g/mol
LogP9.14
Rot. Bonds12

About 1,3-ditert-butyl-2-tridecylbenzene

1,3-ditert-butyl-2-tridecylbenzene (PubChem CID 56637291) has the molecular formula C27H48 and a molecular weight of 372.68 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-tridecylbenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-tridecylbenzene
PubChem CID56637291
Molecular FormulaC27H48
Molecular Weight372.68 g/mol
Exact Mass372.38
IUPAC Name1,3-ditert-butyl-2-tridecylbenzene
SMILESCCCCCCCCCCCCCc1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C27H48/c1-8-9-10-11-12-13-14-15-16-17-18-20-23-24(26(2,3)4)21-19-22-25(23)27(5,6)7/h19,21-22H,8-18,20H2,1-7H3
InChIKeyWTXNUVLLQZFOBI-UHFFFAOYSA-N
XLogP9.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.68
LogP ≤ 59.14
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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Related Compounds

4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
2-tert-butyl-6-pentadecylphenol
CID 151192860
1-(2-chloropropan-2-yl)-2,3-didecylbenzene
CID 141248200
2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
CID 141351785
2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride
CID 173050627
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
2-(3-hexadecyl-2-methylphenyl)propan-2-amine
CID 175123054
2-[2-(2,3-dihexylphenyl)propan-2-yl]phenol
CID 66866652
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-decylbenzene-1,3-diamine
CID 141061522

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-tridecylbenzene?
The IUPAC name of 1,3-ditert-butyl-2-tridecylbenzene (CID 56637291) is 1,3-ditert-butyl-2-tridecylbenzene.
What is the SMILES notation for 1,3-ditert-butyl-2-tridecylbenzene?
The canonical SMILES for 1,3-ditert-butyl-2-tridecylbenzene is CCCCCCCCCCCCCc1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2-tridecylbenzene?
The InChIKey is WTXNUVLLQZFOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48/c1-8-9-10-11-12-13-14-15-16-17-18-20-23-24(26(2,3)4)21-19-22-25(23)27(5,6)7/h19,21-22H,8-18,20H2,1-7H3.
What are the key properties of 1,3-ditert-butyl-2-tridecylbenzene?
1,3-ditert-butyl-2-tridecylbenzene has a molecular weight of 372.68 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-tridecylbenzene is sourced from PubChem (CID 56637291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).