2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate

C25H34O4 — CID 6423324

IUPAC2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34O4/c1-2-3-4-7-10-28-23(26)21-8-5-6-9-22(21)24(27)29-17-25-14-18-11-19(15-25)13-20(12-18)16-25/h5-6,8-9,18-20H,2-4,7,10-17H2,1H3
InChIKeyWIDPRCSQBDYYMA-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.80
Rot. Bonds9

About 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate

2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate (PubChem CID 6423324) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
PubChem CID6423324
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34O4/c1-2-3-4-7-10-28-23(26)21-8-5-6-9-22(21)24(27)29-17-25-14-18-11-19(15-25)13-20(12-18)16-25/h5-6,8-9,18-20H,2-4,7,10-17H2,1H3
InChIKeyWIDPRCSQBDYYMA-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.80
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

2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423322
3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate
CID 91715170
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
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate (CID 6423324) is 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
The InChIKey is WIDPRCSQBDYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-2-3-4-7-10-28-23(26)21-8-5-6-9-22(21)24(27)29-17-25-14-18-11-19(15-25)13-20(12-18)16-25/h5-6,8-9,18-20H,2-4,7,10-17H2,1H3.
What are the key properties of 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate has a molecular weight of 398.54 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).