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

C17H34O7 — CID 87655884

IUPAC2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCC(=O)OC(=O)C(O)CO.OCCO
InChIInChI=1S/C15H28O5.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-14(18)20-15(19)13(17)12-16;3-1-2-4/h13,16-17H,2-12H2,1H3;3-4H,1-2H2
InChIKeyYPISGOLXHARQGC-UHFFFAOYSA-N
MW350.45 g/mol
LogP1.30
Rot. Bonds13

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

2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol (PubChem CID 87655884) has the molecular formula C17H34O7 and a molecular weight of 350.45 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
PubChem CID87655884
Molecular FormulaC17H34O7
Molecular Weight350.45 g/mol
Exact Mass350.23
IUPAC Name2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCC(=O)OC(=O)C(O)CO.OCCO
InChIInChI=1S/C15H28O5.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-14(18)20-15(19)13(17)12-16;3-1-2-4/h13,16-17H,2-12H2,1H3;3-4H,1-2H2
InChIKeyYPISGOLXHARQGC-UHFFFAOYSA-N
XLogP1.30
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.30
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;propane-1,2-diol
CID 87907800
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 octadecanoate;2,3-dihydroxypropyl (Z)-octadec-9-enoate
CID 88669164
2,3-dihydroxypropanoyl 6-methylheptanoate
CID 140999025
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
CID 172741871
CID 172741871

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol?
The IUPAC name of 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol (CID 87655884) is 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol.
What is the SMILES notation for 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol?
The canonical SMILES for 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol is CCCCCCCCCCCC(=O)OC(=O)C(O)CO.OCCO.
What is the InChIKey of 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol?
The InChIKey is YPISGOLXHARQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-14(18)20-15(19)13(17)12-16;3-1-2-4/h13,16-17H,2-12H2,1H3;3-4H,1-2H2.
What are the key properties of 2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol?
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol has a molecular weight of 350.45 g/mol, XLogP of 1.30, 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;ethane-1,2-diol is sourced from PubChem (CID 87655884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).