methyl 2,3,5-trihydroxytridecanoate

C14H28O5 — CID 56839943

IUPACmethyl 2,3,5-trihydroxytridecanoate
SMILESCCCCCCCCC(O)CC(O)C(O)C(=O)OC
InChIInChI=1S/C14H28O5/c1-3-4-5-6-7-8-9-11(15)10-12(16)13(17)14(18)19-2/h11-13,15-17H,3-10H2,1-2H3
InChIKeyLPKQGWADLRMPAX-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.38
Rot. Bonds11

About methyl 2,3,5-trihydroxytridecanoate

methyl 2,3,5-trihydroxytridecanoate (PubChem CID 56839943) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is methyl 2,3,5-trihydroxytridecanoate.

Molecular Properties

Compound Namemethyl 2,3,5-trihydroxytridecanoate
PubChem CID56839943
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Namemethyl 2,3,5-trihydroxytridecanoate
SMILESCCCCCCCCC(O)CC(O)C(O)C(=O)OC
InChIInChI=1S/C14H28O5/c1-3-4-5-6-7-8-9-11(15)10-12(16)13(17)14(18)19-2/h11-13,15-17H,3-10H2,1-2H3
InChIKeyLPKQGWADLRMPAX-UHFFFAOYSA-N
XLogP1.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Calcium glucoheptonate
CID 62859
2,3-Dihydroxypropyl 5-hydroxydodecanoate
CID 175553
2,3-Dihydroxypropyl 5-hydroxydecanoate
CID 5463954
D-Glucoheptono-1,4-lactone
CID 108880
Sorbitan monocaprylate
CID 90474014
3-Deoxy-D-Manno-Octulosonic Acid
CID 119228
Calcium alpha-D-glucoheptonate
CID 28327
Zinc, bis[(2xi)-D-gluco-heptonato]-
CID 73357728
2-Keto-3-deoxyoctonate
CID 817
Bis((2xi)-D-gluco-heptonato)iron
CID 73357735
D-Glucitol monolaurate
CID 13797506
Gluceptate sodium dihydrate
CID 23700087

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5-trihydroxytridecanoate?
The IUPAC name of methyl 2,3,5-trihydroxytridecanoate (CID 56839943) is methyl 2,3,5-trihydroxytridecanoate.
What is the SMILES notation for methyl 2,3,5-trihydroxytridecanoate?
The canonical SMILES for methyl 2,3,5-trihydroxytridecanoate is CCCCCCCCC(O)CC(O)C(O)C(=O)OC.
What is the InChIKey of methyl 2,3,5-trihydroxytridecanoate?
The InChIKey is LPKQGWADLRMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5/c1-3-4-5-6-7-8-9-11(15)10-12(16)13(17)14(18)19-2/h11-13,15-17H,3-10H2,1-2H3.
What are the key properties of methyl 2,3,5-trihydroxytridecanoate?
methyl 2,3,5-trihydroxytridecanoate has a molecular weight of 276.37 g/mol, XLogP of 1.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5-trihydroxytridecanoate is sourced from PubChem (CID 56839943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).