dipentyl 2-pentylbenzene-1,3-dicarboxylate

C23H36O4 — CID 175289012

IUPACdipentyl 2-pentylbenzene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1cccc(C(=O)OCCCCC)c1CCCCC
InChIInChI=1S/C23H36O4/c1-4-7-10-14-19-20(22(24)26-17-11-8-5-2)15-13-16-21(19)23(25)27-18-12-9-6-3/h13,15-16H,4-12,14,17-18H2,1-3H3
InChIKeyOZNHJADTLZPLHB-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.11
Rot. Bonds14

About dipentyl 2-pentylbenzene-1,3-dicarboxylate

dipentyl 2-pentylbenzene-1,3-dicarboxylate (PubChem CID 175289012) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is dipentyl 2-pentylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipentyl 2-pentylbenzene-1,3-dicarboxylate
PubChem CID175289012
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namedipentyl 2-pentylbenzene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1cccc(C(=O)OCCCCC)c1CCCCC
InChIInChI=1S/C23H36O4/c1-4-7-10-14-19-20(22(24)26-17-11-8-5-2)15-13-16-21(19)23(25)27-18-12-9-6-3/h13,15-16H,4-12,14,17-18H2,1-3H3
InChIKeyOZNHJADTLZPLHB-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.11
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
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
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-pentylbenzene-1,3-dicarboxylate?
The IUPAC name of dipentyl 2-pentylbenzene-1,3-dicarboxylate (CID 175289012) is dipentyl 2-pentylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dipentyl 2-pentylbenzene-1,3-dicarboxylate?
The canonical SMILES for dipentyl 2-pentylbenzene-1,3-dicarboxylate is CCCCCOC(=O)c1cccc(C(=O)OCCCCC)c1CCCCC.
What is the InChIKey of dipentyl 2-pentylbenzene-1,3-dicarboxylate?
The InChIKey is OZNHJADTLZPLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-7-10-14-19-20(22(24)26-17-11-8-5-2)15-13-16-21(19)23(25)27-18-12-9-6-3/h13,15-16H,4-12,14,17-18H2,1-3H3.
What are the key properties of dipentyl 2-pentylbenzene-1,3-dicarboxylate?
dipentyl 2-pentylbenzene-1,3-dicarboxylate has a molecular weight of 376.54 g/mol, XLogP of 6.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2-pentylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 175289012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).