2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate

C16H22O4 — CID 6424024

IUPAC2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OC(C)CCC
InChIInChI=1S/C16H22O4/c1-4-8-12(3)20-16(18)14-10-7-6-9-13(14)15(17)19-11-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3
InChIKeyHKPHFSRONKBHQZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds7

About 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate

2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 6424024) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID6424024
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OC(C)CCC
InChIInChI=1S/C16H22O4/c1-4-8-12(3)20-16(18)14-10-7-6-9-13(14)15(17)19-11-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3
InChIKeyHKPHFSRONKBHQZ-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
[(2S)-pentan-2-yl] benzoate
CID 101019298
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
CID 6423648
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate (CID 6424024) is 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)OC(C)CCC.
What is the InChIKey of 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is HKPHFSRONKBHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-8-12(3)20-16(18)14-10-7-6-9-13(14)15(17)19-11-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3.
What are the key properties of 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate?
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).