tetradecan-2-yl 5-formylfuran-2-carboxylate

C20H32O4 — CID 171650424

IUPACtetradecan-2-yl 5-formylfuran-2-carboxylate
SMILESCCCCCCCCCCCCC(C)OC(=O)c1ccc(C=O)o1
InChIInChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2)23-20(22)19-15-14-18(16-21)24-19/h14-17H,3-13H2,1-2H3
InChIKeyARZFRADNVWWGHM-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.95
Rot. Bonds14

About tetradecan-2-yl 5-formylfuran-2-carboxylate

tetradecan-2-yl 5-formylfuran-2-carboxylate (PubChem CID 171650424) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is tetradecan-2-yl 5-formylfuran-2-carboxylate.

Molecular Properties

Compound Nametetradecan-2-yl 5-formylfuran-2-carboxylate
PubChem CID171650424
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nametetradecan-2-yl 5-formylfuran-2-carboxylate
SMILESCCCCCCCCCCCCC(C)OC(=O)c1ccc(C=O)o1
InChIInChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2)23-20(22)19-15-14-18(16-21)24-19/h14-17H,3-13H2,1-2H3
InChIKeyARZFRADNVWWGHM-UHFFFAOYSA-N
XLogP5.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(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
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
methyl 5-(1-octan-2-yloxyethyl)furan-2-carboxylate
CID 79084503
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
octan-2-yl 4-cyanobenzoate
CID 582576
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362

Frequently Asked Questions

What is the IUPAC name of tetradecan-2-yl 5-formylfuran-2-carboxylate?
The IUPAC name of tetradecan-2-yl 5-formylfuran-2-carboxylate (CID 171650424) is tetradecan-2-yl 5-formylfuran-2-carboxylate.
What is the SMILES notation for tetradecan-2-yl 5-formylfuran-2-carboxylate?
The canonical SMILES for tetradecan-2-yl 5-formylfuran-2-carboxylate is CCCCCCCCCCCCC(C)OC(=O)c1ccc(C=O)o1.
What is the InChIKey of tetradecan-2-yl 5-formylfuran-2-carboxylate?
The InChIKey is ARZFRADNVWWGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2)23-20(22)19-15-14-18(16-21)24-19/h14-17H,3-13H2,1-2H3.
What are the key properties of tetradecan-2-yl 5-formylfuran-2-carboxylate?
tetradecan-2-yl 5-formylfuran-2-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-2-yl 5-formylfuran-2-carboxylate is sourced from PubChem (CID 171650424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).