1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate

C24H30O4 — CID 6423717

IUPAC1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C24H30O4/c1-4-5-6-7-10-17-27-23(25)21-11-8-9-12-22(21)24(26)28-20-15-13-19(14-16-20)18(2)3/h8-9,11-16,18H,4-7,10,17H2,1-3H3
InChIKeyMVYAPKDLJXUGQG-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.16
Rot. Bonds10

About 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate

1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate (PubChem CID 6423717) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
PubChem CID6423717
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C24H30O4/c1-4-5-6-7-10-17-27-23(25)21-11-8-9-12-22(21)24(26)28-20-15-13-19(14-16-20)18(2)3/h8-9,11-16,18H,4-7,10,17H2,1-3H3
InChIKeyMVYAPKDLJXUGQG-UHFFFAOYSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate (CID 6423717) is 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The InChIKey is MVYAPKDLJXUGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-5-6-7-10-17-27-23(25)21-11-8-9-12-22(21)24(26)28-20-15-13-19(14-16-20)18(2)3/h8-9,11-16,18H,4-7,10,17H2,1-3H3.
What are the key properties of 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate has a molecular weight of 382.50 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).