1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene

C40H66O4 — CID 57276962

IUPAC1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene
SMILESCCCCC(CC)CC(COC)(CC(CC)CCCC)C(OC)C(OC)C(COC)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C40H66O4/c1-11-15-17-33(13-3)27-39(29-41-7,28-34(14-4)18-16-12-2)37(43-9)38(44-10)40(30-42-8,35-23-19-31(5)20-24-35)36-25-21-32(6)22-26-36/h19-26,33-34,37-38H,11-18,27-30H2,1-10H3
InChIKeyZFHWZKRTVPKVRU-UHFFFAOYSA-N
MW610.96 g/mol
LogP10.11
Rot. Bonds23

About 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene

1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene (PubChem CID 57276962) has the molecular formula C40H66O4 and a molecular weight of 610.96 g/mol. Its IUPAC name is 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene
PubChem CID57276962
Molecular FormulaC40H66O4
Molecular Weight610.96 g/mol
Exact Mass610.50
IUPAC Name1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene
SMILESCCCCC(CC)CC(COC)(CC(CC)CCCC)C(OC)C(OC)C(COC)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C40H66O4/c1-11-15-17-33(13-3)27-39(29-41-7,28-34(14-4)18-16-12-2)37(43-9)38(44-10)40(30-42-8,35-23-19-31(5)20-24-35)36-25-21-32(6)22-26-36/h19-26,33-34,37-38H,11-18,27-30H2,1-10H3
InChIKeyZFHWZKRTVPKVRU-UHFFFAOYSA-N
XLogP10.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,7-diethyl-5,5-bis(methoxymethyl)undecane
CID 122444816
1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene
CID 134850947
3-(aminomethyl)-5-ethyl-3-phenylnonan-2-ol
CID 66432776
2-ethylhexyl-(4-methylphenoxy)-oxophosphanium
CID 58805921
4-ethyl-2-(4-fluorophenyl)octan-2-amine
CID 63408440
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
2-ethylhexyl 4-methylbenzenesulfinate
CID 132580944
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
4-ethyl-1-(4-methylphenyl)octan-2-ol
CID 63410684
6-tert-butyl-4,8-bis(2-ethylhexyl)-N,N-bis(4-methylphenyl)naphthalen-2-amine
CID 130398300
N-(2-ethylhexoxy)-N-(4-methylphenyl)formamide
CID 174572163
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254

Frequently Asked Questions

What is the IUPAC name of 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene (CID 57276962) is 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene is CCCCC(CC)CC(COC)(CC(CC)CCCC)C(OC)C(OC)C(COC)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene?
The InChIKey is ZFHWZKRTVPKVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O4/c1-11-15-17-33(13-3)27-39(29-41-7,28-34(14-4)18-16-12-2)37(43-9)38(44-10)40(30-42-8,35-23-19-31(5)20-24-35)36-25-21-32(6)22-26-36/h19-26,33-34,37-38H,11-18,27-30H2,1-10H3.
What are the key properties of 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene?
1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene has a molecular weight of 610.96 g/mol, XLogP of 10.11, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-ethyl-5-(2-ethylhexyl)-1,3,4-trimethoxy-5-(methoxymethyl)-2-(4-methylphenyl)undecan-2-yl]-4-methylbenzene is sourced from PubChem (CID 57276962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).