4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate

C21H40O4 — CID 57047987

IUPAC4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C21H40O4/c1-7-9-10-18(8-2)16-25-20(23)12-11-19(22)24-14-13-17(3)15-21(4,5)6/h17-18H,7-16H2,1-6H3
InChIKeyJLUAXKBWDLQQCG-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.53
Rot. Bonds13

About 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate

4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate (PubChem CID 57047987) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate
PubChem CID57047987
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C21H40O4/c1-7-9-10-18(8-2)16-25-20(23)12-11-19(22)24-14-13-17(3)15-21(4,5)6/h17-18H,7-16H2,1-6H3
InChIKeyJLUAXKBWDLQQCG-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate 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

3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121470294
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
2-ethylhexyl 4-methylpentanoate
CID 134988368
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate (CID 57047987) is 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OCCC(C)CC(C)(C)C.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate?
The InChIKey is JLUAXKBWDLQQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-7-9-10-18(8-2)16-25-20(23)12-11-19(22)24-14-13-17(3)15-21(4,5)6/h17-18H,7-16H2,1-6H3.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate?
4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate is sourced from PubChem (CID 57047987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).