17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid

C21H40O6 — CID 88538294

IUPAC17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
SMILESCC(CCCCCCCCCC(=O)O)CCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O6/c1-18(12-8-5-3-2-4-6-10-14-20(24)25)13-9-7-11-15-21(26)27-17-19(23)16-22/h18-19,22-23H,2-17H2,1H3,(H,24,25)
InChIKeyVHIOOOUVZZXRLQ-UHFFFAOYSA-N
MW388.55 g/mol
LogP4.06
Rot. Bonds19

About 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid

17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid (PubChem CID 88538294) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid.

Molecular Properties

Compound Name17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
PubChem CID88538294
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
SMILESCC(CCCCCCCCCC(=O)O)CCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O6/c1-18(12-8-5-3-2-4-6-10-14-20(24)25)13-9-7-11-15-21(26)27-17-19(23)16-22/h18-19,22-23H,2-17H2,1H3,(H,24,25)
InChIKeyVHIOOOUVZZXRLQ-UHFFFAOYSA-N
XLogP4.06
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.06
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

8-(2,3-dihydroxypropoxy)-8-oxooctanoic acid
CID 51136413
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate
CID 88848768
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
CID 87511702

Frequently Asked Questions

What is the IUPAC name of 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid?
The IUPAC name of 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid (CID 88538294) is 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid.
What is the SMILES notation for 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid?
The canonical SMILES for 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid is CC(CCCCCCCCCC(=O)O)CCCCCC(=O)OCC(O)CO.
What is the InChIKey of 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid?
The InChIKey is VHIOOOUVZZXRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-18(12-8-5-3-2-4-6-10-14-20(24)25)13-9-7-11-15-21(26)27-17-19(23)16-22/h18-19,22-23H,2-17H2,1H3,(H,24,25).
What are the key properties of 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid?
17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid has a molecular weight of 388.55 g/mol, XLogP of 4.06, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid is sourced from PubChem (CID 88538294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).