1,2,3,4,5,6-hexabutylbenzene

C30H54 — CID 12586860

IUPAC1,2,3,4,5,6-hexabutylbenzene
SMILESCCCCc1c(CCCC)c(CCCC)c(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C30H54/c1-7-13-19-25-26(20-14-8-2)28(22-16-10-4)30(24-18-12-6)29(23-17-11-5)27(25)21-15-9-3/h7-24H2,1-6H3
InChIKeyJLPGZYVJNVQNBZ-UHFFFAOYSA-N
MW414.76 g/mol
LogP9.74
Rot. Bonds18

About 1,2,3,4,5,6-hexabutylbenzene

1,2,3,4,5,6-hexabutylbenzene (PubChem CID 12586860) has the molecular formula C30H54 and a molecular weight of 414.76 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexabutylbenzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexabutylbenzene
PubChem CID12586860
Molecular FormulaC30H54
Molecular Weight414.76 g/mol
Exact Mass414.42
IUPAC Name1,2,3,4,5,6-hexabutylbenzene
SMILESCCCCc1c(CCCC)c(CCCC)c(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C30H54/c1-7-13-19-25-26(20-14-8-2)28(22-16-10-4)30(24-18-12-6)29(23-17-11-5)27(25)21-15-9-3/h7-24H2,1-6H3
InChIKeyJLPGZYVJNVQNBZ-UHFFFAOYSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
1,2,3,4-tetrabutylbenzene
CID 11220391
1,2,3,4-tetrabutyl-5-methylbenzene
CID 54311592
2-butyl-3-hydroxycycloprop-2-en-1-one
CID 59755512
2-butyl-1,3,5-trimethylbenzene
CID 527298
9,10-dibutylanthracene
CID 605822
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene
CID 102372768
1,2,3-tributylbenzene;hydrate
CID 172716323
3,4,5-tributylpyridine
CID 173010708
4-butyl-2,3,5,6-tetrachloropyridine
CID 71357980

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexabutylbenzene?
The IUPAC name of 1,2,3,4,5,6-hexabutylbenzene (CID 12586860) is 1,2,3,4,5,6-hexabutylbenzene.
What is the SMILES notation for 1,2,3,4,5,6-hexabutylbenzene?
The canonical SMILES for 1,2,3,4,5,6-hexabutylbenzene is CCCCc1c(CCCC)c(CCCC)c(CCCC)c(CCCC)c1CCCC.
What is the InChIKey of 1,2,3,4,5,6-hexabutylbenzene?
The InChIKey is JLPGZYVJNVQNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54/c1-7-13-19-25-26(20-14-8-2)28(22-16-10-4)30(24-18-12-6)29(23-17-11-5)27(25)21-15-9-3/h7-24H2,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexabutylbenzene?
1,2,3,4,5,6-hexabutylbenzene has a molecular weight of 414.76 g/mol, XLogP of 9.74, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexabutylbenzene is sourced from PubChem (CID 12586860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).