2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol

C18H36O7 — CID 87907800

IUPAC2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C15H28O5.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-14(18)20-15(19)13(17)12-16;1-3(5)2-4/h13,16-17H,2-12H2,1H3;3-5H,2H2,1H3
InChIKeyAOVHJEMKYWKHBD-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.69
Rot. Bonds13

About 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol

2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol (PubChem CID 87907800) has the molecular formula C18H36O7 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
PubChem CID87907800
Molecular FormulaC18H36O7
Molecular Weight364.48 g/mol
Exact Mass364.25
IUPAC Name2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C15H28O5.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-14(18)20-15(19)13(17)12-16;1-3(5)2-4/h13,16-17H,2-12H2,1H3;3-5H,2H2,1H3
InChIKeyAOVHJEMKYWKHBD-UHFFFAOYSA-N
XLogP1.69
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
CID 155355404
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053
2,3-dihydroxypropanoyl 6-methylheptanoate
CID 140999025
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
CID 172741871
CID 172741871
CID 172853270
CID 172853270
CID 87243127
CID 87243127

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol?
The IUPAC name of 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol (CID 87907800) is 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol.
What is the SMILES notation for 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol?
The canonical SMILES for 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol is CC(O)CO.CCCCCCCCCCCC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol?
The InChIKey is AOVHJEMKYWKHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-14(18)20-15(19)13(17)12-16;1-3(5)2-4/h13,16-17H,2-12H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol?
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol has a molecular weight of 364.48 g/mol, XLogP of 1.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol is sourced from PubChem (CID 87907800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).