dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate

C20H32O6 — CID 16754623

IUPACdodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCC)C(O)C1=CC(=O)OC1O
InChIInChI=1S/C20H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-19(23)15(2)18(22)16-14-17(21)26-20(16)24/h14,18,20,22,24H,2-13H2,1H3
InChIKeyNCCMKPAFUNQMLY-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.17
Rot. Bonds14

About dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate

dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate (PubChem CID 16754623) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate
PubChem CID16754623
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Namedodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCC)C(O)C1=CC(=O)OC1O
InChIInChI=1S/C20H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-19(23)15(2)18(22)16-14-17(21)26-20(16)24/h14,18,20,22,24H,2-13H2,1H3
InChIKeyNCCMKPAFUNQMLY-UHFFFAOYSA-N
XLogP3.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
The IUPAC name of dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate (CID 16754623) is dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
The canonical SMILES for dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate is C=C(C(=O)OCCCCCCCCCCCC)C(O)C1=CC(=O)OC1O.
What is the InChIKey of dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
The InChIKey is NCCMKPAFUNQMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-19(23)15(2)18(22)16-14-17(21)26-20(16)24/h14,18,20,22,24H,2-13H2,1H3.
What are the key properties of dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 16754623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).