[14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate

C32H50O10 — CID 155562821

IUPAC[14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CCCCCCCCCCCCC(OC(=O)C(C)(C)C)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIInChI=1S/C32H50O10/c1-31(2,3)29(37)39-23(21-19-25(33)41-27(21)35)17-15-13-11-9-7-8-10-12-14-16-18-24(40-30(38)32(4,5)6)22-20-26(34)42-28(22)36/h19-20,23-24,27-28,35-36H,7-18H2,1-6H3
InChIKeyKZCMRFQJRXMEFE-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.19
Rot. Bonds17

About [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate

[14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate (PubChem CID 155562821) has the molecular formula C32H50O10 and a molecular weight of 594.74 g/mol. Its IUPAC name is [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate
PubChem CID155562821
Molecular FormulaC32H50O10
Molecular Weight594.74 g/mol
Exact Mass594.34
IUPAC Name[14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CCCCCCCCCCCCC(OC(=O)C(C)(C)C)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIInChI=1S/C32H50O10/c1-31(2,3)29(37)39-23(21-19-25(33)41-27(21)35)17-15-13-11-9-7-8-10-12-14-16-18-24(40-30(38)32(4,5)6)22-20-26(34)42-28(22)36/h19-20,23-24,27-28,35-36H,7-18H2,1-6H3
InChIKeyKZCMRFQJRXMEFE-UHFFFAOYSA-N
XLogP5.19
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate?
The IUPAC name of [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate (CID 155562821) is [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate?
The canonical SMILES for [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(CCCCCCCCCCCCC(OC(=O)C(C)(C)C)C1=CC(=O)OC1O)C1=CC(=O)OC1O.
What is the InChIKey of [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate?
The InChIKey is KZCMRFQJRXMEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O10/c1-31(2,3)29(37)39-23(21-19-25(33)41-27(21)35)17-15-13-11-9-7-8-10-12-14-16-18-24(40-30(38)32(4,5)6)22-20-26(34)42-28(22)36/h19-20,23-24,27-28,35-36H,7-18H2,1-6H3.
What are the key properties of [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate?
[14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate has a molecular weight of 594.74 g/mol, XLogP of 5.19, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [14-(2,2-dimethylpropanoyloxy)-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155562821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).