1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene

C30H46O2 — CID 21028375

IUPAC1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
SMILESCCCCC(CC)COc1cccc(C)c1-c1c(C)cccc1OCC(CC)CCCC
InChIInChI=1S/C30H46O2/c1-7-11-17-25(9-3)21-31-27-19-13-15-23(5)29(27)30-24(6)16-14-20-28(30)32-22-26(10-4)18-12-8-2/h13-16,19-20,25-26H,7-12,17-18,21-22H2,1-6H3
InChIKeyCEWBFVOKNKVKKV-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.16
Rot. Bonds15

About 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene

1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene (PubChem CID 21028375) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
PubChem CID21028375
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
SMILESCCCCC(CC)COc1cccc(C)c1-c1c(C)cccc1OCC(CC)CCCC
InChIInChI=1S/C30H46O2/c1-7-11-17-25(9-3)21-31-27-19-13-15-23(5)29(27)30-24(6)16-14-20-28(30)32-22-26(10-4)18-12-8-2/h13-16,19-20,25-26H,7-12,17-18,21-22H2,1-6H3
InChIKeyCEWBFVOKNKVKKV-UHFFFAOYSA-N
XLogP9.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-(2-ethylhexoxy)-2-phenylbenzene
CID 172726737
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
(1R)-1-[2-(2-ethylhexoxy)phenyl]propan-1-amine
CID 78944050
2-[2-(2-ethylhexoxy)-3-methylphenyl]ethanamine
CID 112614853
3-(2-ethylhexoxy)-4-methylthiophene
CID 23049597
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene
CID 21028376
5-(2-ethylhexoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65455916
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
CID 174954511
CID 174954511
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene?
The IUPAC name of 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene (CID 21028375) is 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene.
What is the SMILES notation for 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene?
The canonical SMILES for 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene is CCCCC(CC)COc1cccc(C)c1-c1c(C)cccc1OCC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene?
The InChIKey is CEWBFVOKNKVKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-7-11-17-25(9-3)21-31-27-19-13-15-23(5)29(27)30-24(6)16-14-20-28(30)32-22-26(10-4)18-12-8-2/h13-16,19-20,25-26H,7-12,17-18,21-22H2,1-6H3.
What are the key properties of 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene?
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene has a molecular weight of 438.70 g/mol, XLogP of 9.16, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene is sourced from PubChem (CID 21028375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).