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

C22H28O4 — CID 6423322

IUPAC2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28O4/c1-2-7-25-20(23)18-5-3-4-6-19(18)21(24)26-14-22-11-15-8-16(12-22)10-17(9-15)13-22/h3-6,15-17H,2,7-14H2,1H3
InChIKeyVURMGIJBKBDOIV-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.63
Rot. Bonds6

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

2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 6423322) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID6423322
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28O4/c1-2-7-25-20(23)18-5-3-4-6-19(18)21(24)26-14-22-11-15-8-16(12-22)10-17(9-15)13-22/h3-6,15-17H,2,7-14H2,1H3
InChIKeyVURMGIJBKBDOIV-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6423324
2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 6423772
1-adamantylmethyl 2-bromobenzoate
CID 585244
3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate
CID 91715170
1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate
CID 102490414
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
propyl 2-methylbenzoate
CID 23432654
dibutyl benzene-1,2-dicarboxylate
CID 69108201
1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
CID 174844226
propyl 2-(methoxymethyl)benzoate
CID 78862382
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate (CID 6423322) is 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is VURMGIJBKBDOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-7-25-20(23)18-5-3-4-6-19(18)21(24)26-14-22-11-15-8-16(12-22)10-17(9-15)13-22/h3-6,15-17H,2,7-14H2,1H3.
What are the key properties of 2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 4.63, 6 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-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).