2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate

C18H26O5 — CID 150225256

IUPAC2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCO
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h7-8,10-11,19H,2-6,9,12-14H2,1H3
InChIKeyFUICYFSUGLKKMT-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.35
Rot. Bonds11

About 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate

2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate (PubChem CID 150225256) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate
PubChem CID150225256
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCO
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h7-8,10-11,19H,2-6,9,12-14H2,1H3
InChIKeyFUICYFSUGLKKMT-UHFFFAOYSA-N
XLogP3.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
CID 19013740
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate (CID 150225256) is 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCO.
What is the InChIKey of 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate?
The InChIKey is FUICYFSUGLKKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h7-8,10-11,19H,2-6,9,12-14H2,1H3.
What are the key properties of 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate?
2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 150225256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).