methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate

C23H40O6 — CID 70364711

IUPACmethyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
SMILESCCCCCCCCCCCCC(OCCCCC(=O)OC)C1=CC(=O)OC1O
InChIInChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-15-20(19-18-22(25)29-23(19)26)28-17-14-13-16-21(24)27-2/h18,20,23,26H,3-17H2,1-2H3
InChIKeyWBBYZCRHUKVPSU-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.83
Rot. Bonds18

About methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate

methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate (PubChem CID 70364711) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
PubChem CID70364711
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Namemethyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
SMILESCCCCCCCCCCCCC(OCCCCC(=O)OC)C1=CC(=O)OC1O
InChIInChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-15-20(19-18-22(25)29-23(19)26)28-17-14-13-16-21(24)27-2/h18,20,23,26H,3-17H2,1-2H3
InChIKeyWBBYZCRHUKVPSU-UHFFFAOYSA-N
XLogP4.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
CID 19885931
(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
CID 67919886
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154
methyl (9R)-9-hydroxydocosanoate
CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate?
The IUPAC name of methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate (CID 70364711) is methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate.
What is the SMILES notation for methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate?
The canonical SMILES for methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate is CCCCCCCCCCCCC(OCCCCC(=O)OC)C1=CC(=O)OC1O.
What is the InChIKey of methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate?
The InChIKey is WBBYZCRHUKVPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-15-20(19-18-22(25)29-23(19)26)28-17-14-13-16-21(24)27-2/h18,20,23,26H,3-17H2,1-2H3.
What are the key properties of methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate?
methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate has a molecular weight of 412.57 g/mol, XLogP of 4.83, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate is sourced from PubChem (CID 70364711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).