1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate

C27H49NO4 — CID 70610212

IUPAC1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)N(CC)CC)o1
InChIInChI=1S/C27H49NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26-22-21-25(32-26)27(29)31-24(4)28(6-2)7-3/h21-22,24H,5-20,23H2,1-4H3
InChIKeyUOSMOOOECQTOSV-UHFFFAOYSA-N
MW451.69 g/mol
LogP7.98
Rot. Bonds21

About 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate

1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate (PubChem CID 70610212) has the molecular formula C27H49NO4 and a molecular weight of 451.69 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate.

Molecular Properties

Compound Name1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate
PubChem CID70610212
Molecular FormulaC27H49NO4
Molecular Weight451.69 g/mol
Exact Mass451.37
IUPAC Name1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)N(CC)CC)o1
InChIInChI=1S/C27H49NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26-22-21-25(32-26)27(29)31-24(4)28(6-2)7-3/h21-22,24H,5-20,23H2,1-4H3
InChIKeyUOSMOOOECQTOSV-UHFFFAOYSA-N
XLogP7.98
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid
CID 157100187
1-(5-decoxyfuran-2-yl)ethanone
CID 22152433
sodium;hydride;5-tetradecoxyfuran-2-carboxylic acid
CID 173446967
sodium 5-tetradecoxyfuran-2-carboxylate
CID 70609100
2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate
CID 169131554
1-(5-pentadec-9-enoxyfuran-2-yl)ethanone
CID 54484583
1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one
CID 22152437
tetradecan-2-yl 5-formylfuran-2-carboxylate
CID 171650424
5-undec-10-enoxyfuran-2-carboxylic acid
CID 21327076
5-(2-propan-2-yloxyethoxy)furan-2-carboxylic acid
CID 62205827
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
butan-2-yl 4-hexoxybenzoate
CID 82186259

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate?
The IUPAC name of 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate (CID 70610212) is 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate.
What is the SMILES notation for 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate?
The canonical SMILES for 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)N(CC)CC)o1.
What is the InChIKey of 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate?
The InChIKey is UOSMOOOECQTOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26-22-21-25(32-26)27(29)31-24(4)28(6-2)7-3/h21-22,24H,5-20,23H2,1-4H3.
What are the key properties of 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate?
1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate has a molecular weight of 451.69 g/mol, XLogP of 7.98, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate is sourced from PubChem (CID 70610212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).