1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate

C22H35NO4 — CID 168856391

IUPAC1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate
SMILESCCCCC(CC)COC(=O)C(C)CC(CC)C(=O)OCc1ccncc1
InChIInChI=1S/C22H35NO4/c1-5-8-9-18(6-2)15-26-21(24)17(4)14-20(7-3)22(25)27-16-19-10-12-23-13-11-19/h10-13,17-18,20H,5-9,14-16H2,1-4H3
InChIKeyYOZQJNCKJUMSML-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.94
Rot. Bonds13

About 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate

1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate (PubChem CID 168856391) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate
PubChem CID168856391
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate
SMILESCCCCC(CC)COC(=O)C(C)CC(CC)C(=O)OCc1ccncc1
InChIInChI=1S/C22H35NO4/c1-5-8-9-18(6-2)15-26-21(24)17(4)14-20(7-3)22(25)27-16-19-10-12-23-13-11-19/h10-13,17-18,20H,5-9,14-16H2,1-4H3
InChIKeyYOZQJNCKJUMSML-UHFFFAOYSA-N
XLogP4.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate
CID 141413388
bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate
CID 66702303
2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate
CID 168856397
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
benzyl 2-butylhexanoate
CID 175287311

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate (CID 168856391) is 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate is CCCCC(CC)COC(=O)C(C)CC(CC)C(=O)OCc1ccncc1.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate?
The InChIKey is YOZQJNCKJUMSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-5-8-9-18(6-2)15-26-21(24)17(4)14-20(7-3)22(25)27-16-19-10-12-23-13-11-19/h10-13,17-18,20H,5-9,14-16H2,1-4H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate?
1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate has a molecular weight of 377.53 g/mol, XLogP of 4.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 168856391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).