2-hydroxypropanoyl octadecanoate;hydrate

C21H42O5 — CID 172849458

IUPAC2-hydroxypropanoyl octadecanoate;hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)O.O
InChIInChI=1S/C21H40O4.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19,22H,3-18H2,1-2H3;1H2
InChIKeyXWGOEXPNUFKOPW-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.87
Rot. Bonds17

About 2-hydroxypropanoyl octadecanoate;hydrate

2-hydroxypropanoyl octadecanoate;hydrate (PubChem CID 172849458) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 2-hydroxypropanoyl octadecanoate;hydrate.

Molecular Properties

Compound Name2-hydroxypropanoyl octadecanoate;hydrate
PubChem CID172849458
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name2-hydroxypropanoyl octadecanoate;hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)O.O
InChIInChI=1S/C21H40O4.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19,22H,3-18H2,1-2H3;1H2
InChIKeyXWGOEXPNUFKOPW-UHFFFAOYSA-N
XLogP4.87
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxypropanoyl dodecanoate;zinc
CID 174374656
CID 172741871
CID 172741871
CID 87243127
CID 87243127
CID 172853270
CID 172853270
sodium;hydride;2-hydroxypropanoyl hexanoate
CID 173099387
2-(2-hydroxypropanoyloxy)propanoyl octanoate
CID 54223275
calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
CID 174485858
[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
CID 175702847
CID 175702847
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
cesium 1-octadecanoyloxy-1-oxopropan-2-olate
CID 23662803

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl octadecanoate;hydrate?
The IUPAC name of 2-hydroxypropanoyl octadecanoate;hydrate (CID 172849458) is 2-hydroxypropanoyl octadecanoate;hydrate.
What is the SMILES notation for 2-hydroxypropanoyl octadecanoate;hydrate?
The canonical SMILES for 2-hydroxypropanoyl octadecanoate;hydrate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)O.O.
What is the InChIKey of 2-hydroxypropanoyl octadecanoate;hydrate?
The InChIKey is XWGOEXPNUFKOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19,22H,3-18H2,1-2H3;1H2.
What are the key properties of 2-hydroxypropanoyl octadecanoate;hydrate?
2-hydroxypropanoyl octadecanoate;hydrate has a molecular weight of 374.56 g/mol, XLogP of 4.87, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl octadecanoate;hydrate is sourced from PubChem (CID 172849458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).