1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol

C41H68O10 — CID 165073094

IUPAC1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol
SMILESCCCCC(CC)COCC(O)COc1c(COC)cc(-c2cc(COC)c(OCC(O)COC(CC)CCCC)c(COC)c2)cc1COC
InChIInChI=1S/C41H68O10/c1-9-13-15-30(11-3)21-48-26-37(42)28-50-40-33(22-44-5)17-31(18-34(40)23-45-6)32-19-35(24-46-7)41(36(20-32)25-47-8)51-29-38(43)27-49-39(12-4)16-14-10-2/h17-20,30,37-39,42-43H,9-16,21-29H2,1-8H3
InChIKeyTVXZZTBKXYCJEL-UHFFFAOYSA-N
MW720.99 g/mol
LogP7.64
Rot. Bonds30

About 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol

1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol (PubChem CID 165073094) has the molecular formula C41H68O10 and a molecular weight of 720.99 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol
PubChem CID165073094
Molecular FormulaC41H68O10
Molecular Weight720.99 g/mol
Exact Mass720.48
IUPAC Name1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol
SMILESCCCCC(CC)COCC(O)COc1c(COC)cc(-c2cc(COC)c(OCC(O)COC(CC)CCCC)c(COC)c2)cc1COC
InChIInChI=1S/C41H68O10/c1-9-13-15-30(11-3)21-48-26-37(42)28-50-40-33(22-44-5)17-31(18-34(40)23-45-6)32-19-35(24-46-7)41(36(20-32)25-47-8)51-29-38(43)27-49-39(12-4)16-14-10-2/h17-20,30,37-39,42-43H,9-16,21-29H2,1-8H3
InChIKeyTVXZZTBKXYCJEL-UHFFFAOYSA-N
XLogP7.64
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 88753128
CID 88753128
3-(heptan-3-yloxymethyl)heptane
CID 90211738
5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol
CID 54296084
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol
CID 154641761
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
ethoxyethane;3-(2-ethylhexoxy)propane-1,2-diol
CID 87069112
2-ethylhexoxymethanol
CID 18783221
1-ethoxy-2-(2-ethylhexoxy)ethanol
CID 175194303
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol (CID 165073094) is 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol is CCCCC(CC)COCC(O)COc1c(COC)cc(-c2cc(COC)c(OCC(O)COC(CC)CCCC)c(COC)c2)cc1COC.
What is the InChIKey of 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol?
The InChIKey is TVXZZTBKXYCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O10/c1-9-13-15-30(11-3)21-48-26-37(42)28-50-40-33(22-44-5)17-31(18-34(40)23-45-6)32-19-35(24-46-7)41(36(20-32)25-47-8)51-29-38(43)27-49-39(12-4)16-14-10-2/h17-20,30,37-39,42-43H,9-16,21-29H2,1-8H3.
What are the key properties of 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol?
1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol has a molecular weight of 720.99 g/mol, XLogP of 7.64, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-[4-[4-(3-heptan-3-yloxy-2-hydroxypropoxy)-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 165073094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).