4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol

C27H48O2 — CID 22607973

IUPAC4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol
SMILESCCCCC(CC)CCc1cc(C(C)C)c(O)c(OC)c1CC(CC)CCCC
InChIInChI=1S/C27H48O2/c1-8-12-14-21(10-3)16-17-23-19-24(20(5)6)26(28)27(29-7)25(23)18-22(11-4)15-13-9-2/h19-22,28H,8-18H2,1-7H3
InChIKeyWAQGBMXPLGREJS-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.43
Rot. Bonds15

About 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol

4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol (PubChem CID 22607973) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol
PubChem CID22607973
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol
SMILESCCCCC(CC)CCc1cc(C(C)C)c(O)c(OC)c1CC(CC)CCCC
InChIInChI=1S/C27H48O2/c1-8-12-14-21(10-3)16-17-23-19-24(20(5)6)26(28)27(29-7)25(23)18-22(11-4)15-13-9-2/h19-22,28H,8-18H2,1-7H3
InChIKeyWAQGBMXPLGREJS-UHFFFAOYSA-N
XLogP8.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxyphenol
CID 123669477
3,4-bis(3-ethylheptyl)thiophene
CID 134458192
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
3-(3-ethylheptyl)-2-hydroxybenzoic acid
CID 70566395
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
2,6-dimethoxy-3-(3-methylbutyl)-4-(4-methylpentyl)phenol
CID 18175867
2-hexan-2-yl-4,6-di(propan-2-yl)phenol
CID 154085005
2-[5,6-bis(2-ethylhexyl)-2H-benzotriazol-4-yl]ethanamine
CID 162023137
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
2-(2-ethylhexyl)-3-methoxy-1H-pyrrole
CID 162020150

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol?
The IUPAC name of 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol (CID 22607973) is 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol.
What is the SMILES notation for 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol?
The canonical SMILES for 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol is CCCCC(CC)CCc1cc(C(C)C)c(O)c(OC)c1CC(CC)CCCC.
What is the InChIKey of 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol?
The InChIKey is WAQGBMXPLGREJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-8-12-14-21(10-3)16-17-23-19-24(20(5)6)26(28)27(29-7)25(23)18-22(11-4)15-13-9-2/h19-22,28H,8-18H2,1-7H3.
What are the key properties of 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol?
4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol has a molecular weight of 404.68 g/mol, XLogP of 8.43, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxy-6-propan-2-ylphenol is sourced from PubChem (CID 22607973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).