1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate

C18H34O4 — CID 91701982

IUPAC1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC(C)CC(C)C
InChIInChI=1S/C18H34O4/c1-6-8-9-16(7-2)13-21-17(19)10-11-18(20)22-15(5)12-14(3)4/h14-16H,6-13H2,1-5H3
InChIKeyNAVYICXRUUSLKG-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.50
Rot. Bonds12

About 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate

1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate (PubChem CID 91701982) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate
PubChem CID91701982
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC(C)CC(C)C
InChIInChI=1S/C18H34O4/c1-6-8-9-16(7-2)13-21-17(19)10-11-18(20)22-15(5)12-14(3)4/h14-16H,6-13H2,1-5H3
InChIKeyNAVYICXRUUSLKG-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) 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

2-ethylhexyl 4-methylpentanoate
CID 134988368
2-ethylhexyl 5-methylhexanoate
CID 129117635
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
5-O-(2,4-dimethylpentan-3-yl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706104
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
2-ethylhexyl 4-oxopentanoate;propane-1,1-diol
CID 174754292
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate (CID 91701982) is 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate?
The InChIKey is NAVYICXRUUSLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-6-8-9-16(7-2)13-21-17(19)10-11-18(20)22-15(5)12-14(3)4/h14-16H,6-13H2,1-5H3.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate?
1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-(4-methylpentan-2-yl) butanedioate is sourced from PubChem (CID 91701982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).