(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate

C29H56O5 — CID 138233265

IUPAC(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C29H56O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)34-27(25-30)26-33-28(31)4-2/h27,30H,3-26H2,1-2H3
InChIKeyPAZUYIMXGNXINJ-UHFFFAOYSA-N
MW484.76 g/mol
LogP8.06
Rot. Bonds26

About (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate

(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate (PubChem CID 138233265) has the molecular formula C29H56O5 and a molecular weight of 484.76 g/mol. Its IUPAC name is (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate.

Molecular Properties

Compound Name(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate
PubChem CID138233265
Molecular FormulaC29H56O5
Molecular Weight484.76 g/mol
Exact Mass484.41
IUPAC Name(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C29H56O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)34-27(25-30)26-33-28(31)4-2/h27,30H,3-26H2,1-2H3
InChIKeyPAZUYIMXGNXINJ-UHFFFAOYSA-N
XLogP8.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.76
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate
CID 138240695
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate?
The IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate (CID 138233265) is (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate.
What is the SMILES notation for (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate?
The canonical SMILES for (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CC.
What is the InChIKey of (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate?
The InChIKey is PAZUYIMXGNXINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)34-27(25-30)26-33-28(31)4-2/h27,30H,3-26H2,1-2H3.
What are the key properties of (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate?
(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate has a molecular weight of 484.76 g/mol, XLogP of 8.06, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate is sourced from PubChem (CID 138233265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).