1,2,3,4,5,6-hexa(butan-2-yl)benzene

C30H54 — CID 21482675

IUPAC1,2,3,4,5,6-hexa(butan-2-yl)benzene
SMILESCCC(C)c1c(C(C)CC)c(C(C)CC)c(C(C)CC)c(C(C)CC)c1C(C)CC
InChIInChI=1S/C30H54/c1-13-19(7)25-26(20(8)14-2)28(22(10)16-4)30(24(12)18-6)29(23(11)17-5)27(25)21(9)15-3/h19-24H,13-18H2,1-12H3
InChIKeyXPLXRRXHBUAMLP-UHFFFAOYSA-N
MW414.76 g/mol
LogP10.77
Rot. Bonds12

About 1,2,3,4,5,6-hexa(butan-2-yl)benzene

1,2,3,4,5,6-hexa(butan-2-yl)benzene (PubChem CID 21482675) has the molecular formula C30H54 and a molecular weight of 414.76 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexa(butan-2-yl)benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexa(butan-2-yl)benzene
PubChem CID21482675
Molecular FormulaC30H54
Molecular Weight414.76 g/mol
Exact Mass414.42
IUPAC Name1,2,3,4,5,6-hexa(butan-2-yl)benzene
SMILESCCC(C)c1c(C(C)CC)c(C(C)CC)c(C(C)CC)c(C(C)CC)c1C(C)CC
InChIInChI=1S/C30H54/c1-13-19(7)25-26(20(8)14-2)28(22(10)16-4)30(24(12)18-6)29(23(11)17-5)27(25)21(9)15-3/h19-24H,13-18H2,1-12H3
InChIKeyXPLXRRXHBUAMLP-UHFFFAOYSA-N
XLogP10.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexa(butan-2-yl)benzene?
The IUPAC name of 1,2,3,4,5,6-hexa(butan-2-yl)benzene (CID 21482675) is 1,2,3,4,5,6-hexa(butan-2-yl)benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexa(butan-2-yl)benzene?
The canonical SMILES for 1,2,3,4,5,6-hexa(butan-2-yl)benzene is CCC(C)c1c(C(C)CC)c(C(C)CC)c(C(C)CC)c(C(C)CC)c1C(C)CC.
What is the InChIKey of 1,2,3,4,5,6-hexa(butan-2-yl)benzene?
The InChIKey is XPLXRRXHBUAMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54/c1-13-19(7)25-26(20(8)14-2)28(22(10)16-4)30(24(12)18-6)29(23(11)17-5)27(25)21(9)15-3/h19-24H,13-18H2,1-12H3.
What are the key properties of 1,2,3,4,5,6-hexa(butan-2-yl)benzene?
1,2,3,4,5,6-hexa(butan-2-yl)benzene has a molecular weight of 414.76 g/mol, XLogP of 10.77, 12 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-hexa(butan-2-yl)benzene is sourced from PubChem (CID 21482675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).