4-O-(2-hydroxyethyl) 1-O-propyl butanedioate

C9H16O5 — CID 87981334

IUPAC4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCCO
InChIInChI=1S/C9H16O5/c1-2-6-13-8(11)3-4-9(12)14-7-5-10/h10H,2-7H2,1H3
InChIKeyTXTQKIXQJVZELK-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.26
Rot. Bonds7

About 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate

4-O-(2-hydroxyethyl) 1-O-propyl butanedioate (PubChem CID 87981334) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
PubChem CID87981334
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCCO
InChIInChI=1S/C9H16O5/c1-2-6-13-8(11)3-4-9(12)14-7-5-10/h10H,2-7H2,1H3
InChIKeyTXTQKIXQJVZELK-UHFFFAOYSA-N
XLogP0.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 3-hydroxypropanoate
CID 12778693
dipropyl 4,7-dioxodecanedioate
CID 174356334
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
2-(2-hydroxyethoxy)ethanol;propyl 4-hydroxybutanoate
CID 87568507
propyl butanoate;tridecane-1,13-diol
CID 175114899
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
methane;propyl butanoate
CID 157187060
ethane-1,2-diol;propyl octadecanoate
CID 87479973
1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
CID 126722615
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
bismuthane;propyl pentanoate
CID 174550006

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate?
The IUPAC name of 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate (CID 87981334) is 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate?
The canonical SMILES for 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OCCO.
What is the InChIKey of 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate?
The InChIKey is TXTQKIXQJVZELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-6-13-8(11)3-4-9(12)14-7-5-10/h10H,2-7H2,1H3.
What are the key properties of 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate?
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-hydroxyethyl) 1-O-propyl butanedioate is sourced from PubChem (CID 87981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).