1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate

C27H44O5 — CID 6423568

IUPAC1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOC
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26(28)24-19-16-17-20-25(24)27(29)32-23-22-30-2/h16-17,19-20H,3-15,18,21-23H2,1-2H3
InChIKeyYTSXQGPTXCVNMC-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.13
Rot. Bonds20

About 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate

1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate (PubChem CID 6423568) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
PubChem CID6423568
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOC
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26(28)24-19-16-17-20-25(24)27(29)32-23-22-30-2/h16-17,19-20H,3-15,18,21-23H2,1-2H3
InChIKeyYTSXQGPTXCVNMC-UHFFFAOYSA-N
XLogP7.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate (CID 6423568) is 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOC.
What is the InChIKey of 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate?
The InChIKey is YTSXQGPTXCVNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26(28)24-19-16-17-20-25(24)27(29)32-23-22-30-2/h16-17,19-20H,3-15,18,21-23H2,1-2H3.
What are the key properties of 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate?
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate has a molecular weight of 448.64 g/mol, XLogP of 7.13, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).