5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene

C33H44 — CID 59524659

IUPAC5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene
SMILESCc1cc(C(C)CCCC(c2cc(C)c(C)c(C)c2)c2cc(C)c(C)c(C)c2)cc(C)c1C
InChIInChI=1S/C33H44/c1-20(30-14-21(2)27(8)22(3)15-30)12-11-13-33(31-16-23(4)28(9)24(5)17-31)32-18-25(6)29(10)26(7)19-32/h14-20,33H,11-13H2,1-10H3
InChIKeyVNWFMOJEXQSHGJ-UHFFFAOYSA-N
MW440.72 g/mol
LogP9.57
Rot. Bonds7

About 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene

5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene (PubChem CID 59524659) has the molecular formula C33H44 and a molecular weight of 440.72 g/mol. Its IUPAC name is 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene
PubChem CID59524659
Molecular FormulaC33H44
Molecular Weight440.72 g/mol
Exact Mass440.34
IUPAC Name5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene
SMILESCc1cc(C(C)CCCC(c2cc(C)c(C)c(C)c2)c2cc(C)c(C)c(C)c2)cc(C)c1C
InChIInChI=1S/C33H44/c1-20(30-14-21(2)27(8)22(3)15-30)12-11-13-33(31-16-23(4)28(9)24(5)17-31)32-18-25(6)29(10)26(7)19-32/h14-20,33H,11-13H2,1-10H3
InChIKeyVNWFMOJEXQSHGJ-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,6-dimethyl-4-[1,5,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 10460281
3-(3-fluoro-4,5-dimethylphenyl)butan-1-amine
CID 84773685
1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene
CID 21053128
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
5-[4,4-bis(3-methylphenyl)butan-2-yl]-1,2,3-trimethylbenzene
CID 59091148
5-(4-aminobutan-2-yl)-N,N,2,3-tetramethylaniline
CID 117107326
5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 57316955
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
5-butan-2-yl-1,2-dimethyl-3-propan-2-ylbenzene
CID 168837309
2-methyl-5-[(2R)-6-methylheptan-2-yl]phenol
CID 71369401
4-[1-(4-amino-3-methylphenyl)hexyl]-2-methylaniline
CID 174948270
5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene
CID 22900375

Frequently Asked Questions

What is the IUPAC name of 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene?
The IUPAC name of 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene (CID 59524659) is 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene?
The canonical SMILES for 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene is Cc1cc(C(C)CCCC(c2cc(C)c(C)c(C)c2)c2cc(C)c(C)c(C)c2)cc(C)c1C.
What is the InChIKey of 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene?
The InChIKey is VNWFMOJEXQSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44/c1-20(30-14-21(2)27(8)22(3)15-30)12-11-13-33(31-16-23(4)28(9)24(5)17-31)32-18-25(6)29(10)26(7)19-32/h14-20,33H,11-13H2,1-10H3.
What are the key properties of 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene?
5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene has a molecular weight of 440.72 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene is sourced from PubChem (CID 59524659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).