[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate

C13H26O4 — CID 88848768

IUPAC[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate
SMILESCCC[C@H](C)CCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C13H26O4/c1-3-6-11(2)7-4-5-8-13(16)17-10-12(15)9-14/h11-12,14-15H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeySDQYMSCPFATBOC-RYUDHWBXSA-N
MW246.35 g/mol
LogP1.88
Rot. Bonds10

About [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate

[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate (PubChem CID 88848768) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate
PubChem CID88848768
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate
SMILESCCC[C@H](C)CCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C13H26O4/c1-3-6-11(2)7-4-5-8-13(16)17-10-12(15)9-14/h11-12,14-15H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeySDQYMSCPFATBOC-RYUDHWBXSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
CID 88538294
2,3-dihydroxypropyl 6,8-dimethylnonanoate
CID 123238077
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate
CID 118542720
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate (CID 88848768) is [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate is CCC[C@H](C)CCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate?
The InChIKey is SDQYMSCPFATBOC-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26O4/c1-3-6-11(2)7-4-5-8-13(16)17-10-12(15)9-14/h11-12,14-15H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate?
[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate has a molecular weight of 246.35 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate is sourced from PubChem (CID 88848768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).