3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate

C16H22O5 — CID 91693964

IUPAC3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1cccc(C(=O)OCCOC)c1
InChIInChI=1S/C16H22O5/c1-3-4-5-9-20-15(17)13-7-6-8-14(12-13)16(18)21-11-10-19-2/h6-8,12H,3-5,9-11H2,1-2H3
InChIKeyHYJIBIFRLBETND-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.84
Rot. Bonds9

About 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate

3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate (PubChem CID 91693964) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
PubChem CID91693964
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1cccc(C(=O)OCCOC)c1
InChIInChI=1S/C16H22O5/c1-3-4-5-9-20-15(17)13-7-6-8-14(12-13)16(18)21-11-10-19-2/h6-8,12H,3-5,9-11H2,1-2H3
InChIKeyHYJIBIFRLBETND-UHFFFAOYSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
methane;pentyl 3-methoxybenzoate
CID 175424879
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
butyl 3-carbamoylbenzoate
CID 112725414
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate (CID 91693964) is 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate is CCCCCOC(=O)c1cccc(C(=O)OCCOC)c1.
What is the InChIKey of 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate?
The InChIKey is HYJIBIFRLBETND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-4-5-9-20-15(17)13-7-6-8-14(12-13)16(18)21-11-10-19-2/h6-8,12H,3-5,9-11H2,1-2H3.
What are the key properties of 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate?
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91693964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).