1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane

C40H82O16 — CID 603748

IUPAC1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane
SMILESCCC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(COCC(COC)OC)OC)OC)OC)OC)OC)OC)OC
InChIInChI=1S/C40H82O16/c1-17-29(44-5)31(46-7)19-33(48-9)35(50-11)21-37(52-13)39(54-15)23-40(55-16)38(53-14)22-36(51-12)34(49-10)20-32(47-8)30(45-6)18-27(42-3)25-56-26-28(43-4)24-41-2/h27-40H,17-26H2,1-16H3
InChIKeyJHMUHLKJMBZXAP-UHFFFAOYSA-N
MW819.08 g/mol
LogP3.61
Rot. Bonds39

About 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane

1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane (PubChem CID 603748) has the molecular formula C40H82O16 and a molecular weight of 819.08 g/mol. Its IUPAC name is 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane.

Molecular Properties

Compound Name1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane
PubChem CID603748
Molecular FormulaC40H82O16
Molecular Weight819.08 g/mol
Exact Mass818.56
IUPAC Name1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane
SMILESCCC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(COCC(COC)OC)OC)OC)OC)OC)OC)OC)OC
InChIInChI=1S/C40H82O16/c1-17-29(44-5)31(46-7)19-33(48-9)35(50-11)21-37(52-13)39(54-15)23-40(55-16)38(53-14)22-36(51-12)34(49-10)20-32(47-8)30(45-6)18-27(42-3)25-56-26-28(43-4)24-41-2/h27-40H,17-26H2,1-16H3
InChIKeyJHMUHLKJMBZXAP-UHFFFAOYSA-N
XLogP3.61
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.08
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane?
The IUPAC name of 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane (CID 603748) is 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane.
What is the SMILES notation for 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane?
The canonical SMILES for 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane is CCC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(OC)C(CC(COCC(COC)OC)OC)OC)OC)OC)OC)OC)OC.
What is the InChIKey of 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane?
The InChIKey is JHMUHLKJMBZXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O16/c1-17-29(44-5)31(46-7)19-33(48-9)35(50-11)21-37(52-13)39(54-15)23-40(55-16)38(53-14)22-36(51-12)34(49-10)20-32(47-8)30(45-6)18-27(42-3)25-56-26-28(43-4)24-41-2/h27-40H,17-26H2,1-16H3.
What are the key properties of 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane?
1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane has a molecular weight of 819.08 g/mol, XLogP of 3.61, 39 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxypropoxy)-2,4,5,7,8,10,11,13,14,16,17,19,20-tridecamethoxydocosane is sourced from PubChem (CID 603748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).