CID 172705473

C24H38LiO4 — CID 172705473

IUPAC—
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Li]
InChIInChI=1S/C24H38O4.Li/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;
InChIKeyDNHVMDQJOAAENR-UHFFFAOYSA-N
MW397.51 g/mol
LogP6.34
Rot. Bonds16

About CID 172705473

CID 172705473 (PubChem CID 172705473) has the molecular formula C24H38LiO4 and a molecular weight of 397.51 g/mol.

Molecular Properties

Compound NameCID 172705473
PubChem CID172705473
Molecular FormulaC24H38LiO4
Molecular Weight397.51 g/mol
Exact Mass397.29
IUPAC Name—
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Li]
InChIInChI=1S/C24H38O4.Li/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;
InChIKeyDNHVMDQJOAAENR-UHFFFAOYSA-N
XLogP6.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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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
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of CID 172705473?
The IUPAC name of CID 172705473 (CID 172705473) is not available.
What is the SMILES notation for CID 172705473?
The canonical SMILES for CID 172705473 is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Li].
What is the InChIKey of CID 172705473?
The InChIKey is DNHVMDQJOAAENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.Li/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;.
What are the key properties of CID 172705473?
CID 172705473 has a molecular weight of 397.51 g/mol, XLogP of 6.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172705473 is sourced from PubChem (CID 172705473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).