2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate

C16H20O5 — CID 6421085

IUPAC2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1
InChIInChI=1S/C16H20O5/c1-2-9-20-15(17)13-7-3-4-8-14(13)16(18)21-11-12-6-5-10-19-12/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyGOUIOMASVCRJTE-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.59
Rot. Bonds6

About 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate

2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 6421085) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID6421085
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1
InChIInChI=1S/C16H20O5/c1-2-9-20-15(17)13-7-3-4-8-14(13)16(18)21-11-12-6-5-10-19-12/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyGOUIOMASVCRJTE-UHFFFAOYSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 6421095
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
oxolan-2-ylmethyl 2-[2-(methylamino)ethyl]benzoate
CID 104548522
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
[(2R)-oxolan-2-yl]methyl 2-benzamidobenzoate
CID 40820524
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 79884542
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
oxolan-2-ylmethyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 71887688
[(2R)-oxolan-2-yl]methyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 97007291
oxolan-2-ylmethyl furan-2-carboxylate
CID 551325

Frequently Asked Questions

What is the IUPAC name of 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate (CID 6421085) is 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)OCC1CCCO1.
What is the InChIKey of 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is GOUIOMASVCRJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-9-20-15(17)13-7-3-4-8-14(13)16(18)21-11-12-6-5-10-19-12/h3-4,7-8,12H,2,5-6,9-11H2,1H3.
What are the key properties of 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate?
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6421085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).