2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate

C22H38O6 — CID 169131554

IUPAC2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)OCC(O)CO)o1
InChIInChI=1S/C22H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26-21-15-14-20(28-21)22(25)27-18-19(24)17-23/h14-15,19,23-24H,2-13,16-18H2,1H3
InChIKeyIHKYIRTXUKTMBD-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.87
Rot. Bonds18

About 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate

2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate (PubChem CID 169131554) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate
PubChem CID169131554
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)OCC(O)CO)o1
InChIInChI=1S/C22H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26-21-15-14-20(28-21)22(25)27-18-19(24)17-23/h14-15,19,23-24H,2-13,16-18H2,1H3
InChIKeyIHKYIRTXUKTMBD-UHFFFAOYSA-N
XLogP4.87
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-decoxyfuran-2-yl)ethanone
CID 22152433
sodium;hydride;5-tetradecoxyfuran-2-carboxylic acid
CID 173446967
sodium 5-tetradecoxyfuran-2-carboxylate
CID 70609100
1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate
CID 70610212
dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid
CID 157100187
1-(5-pentadec-9-enoxyfuran-2-yl)ethanone
CID 54484583
decyl 2,3-dihydroxypropyl carbonate
CID 11265856
bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate
CID 59768697
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropoxycarbonyl octyl carbonate
CID 88669928
dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
CID 101074650
2-butylnonyl 5-methylfuran-2-carboxylate
CID 169048234

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate (CID 169131554) is 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate is CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(O)CO)o1.
What is the InChIKey of 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate?
The InChIKey is IHKYIRTXUKTMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26-21-15-14-20(28-21)22(25)27-18-19(24)17-23/h14-15,19,23-24H,2-13,16-18H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate?
2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 4.87, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate is sourced from PubChem (CID 169131554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).