4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate

C20H30O4 — CID 91727080

IUPAC4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H30O4/c1-4-6-7-8-9-10-11-16(3)24-20(22)18-14-12-17(13-15-18)19(21)23-5-2/h12-16H,4-11H2,1-3H3
InChIKeyYBDXCOVEBOMVSL-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.16
Rot. Bonds11

About 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate

4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate (PubChem CID 91727080) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
PubChem CID91727080
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H30O4/c1-4-6-7-8-9-10-11-16(3)24-20(22)18-14-12-17(13-15-18)19(21)23-5-2/h12-16H,4-11H2,1-3H3
InChIKeyYBDXCOVEBOMVSL-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.16
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

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
octan-2-yl 4-cyanobenzoate
CID 582576
octan-2-yl 4-acetamidobenzoate
CID 102596170
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate (CID 91727080) is 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate is CCCCCCCCC(C)OC(=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate?
The InChIKey is YBDXCOVEBOMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-6-7-8-9-10-11-16(3)24-20(22)18-14-12-17(13-15-18)19(21)23-5-2/h12-16H,4-11H2,1-3H3.
What are the key properties of 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate?
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91727080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).