2,3-dihydroxypropyl 6,8-dimethylnonanoate

C14H28O4 — CID 123238077

IUPAC2,3-dihydroxypropyl 6,8-dimethylnonanoate
SMILESCC(C)CC(C)CCCCC(=O)OCC(O)CO
InChIInChI=1S/C14H28O4/c1-11(2)8-12(3)6-4-5-7-14(17)18-10-13(16)9-15/h11-13,15-16H,4-10H2,1-3H3
InChIKeyAIQSCPXGJCNVLO-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.13
Rot. Bonds10

About 2,3-dihydroxypropyl 6,8-dimethylnonanoate

2,3-dihydroxypropyl 6,8-dimethylnonanoate (PubChem CID 123238077) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 6,8-dimethylnonanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 6,8-dimethylnonanoate
PubChem CID123238077
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name2,3-dihydroxypropyl 6,8-dimethylnonanoate
SMILESCC(C)CC(C)CCCCC(=O)OCC(O)CO
InChIInChI=1S/C14H28O4/c1-11(2)8-12(3)6-4-5-7-14(17)18-10-13(16)9-15/h11-13,15-16H,4-10H2,1-3H3
InChIKeyAIQSCPXGJCNVLO-UHFFFAOYSA-N
XLogP2.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.13
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

[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate
CID 88848768
17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
CID 88538294
2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
CID 87511702
2,3-dihydroxypropyl 10,11-dihydroxyundecanoate
CID 18431994
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 6,8-dimethylnonanoate?
The IUPAC name of 2,3-dihydroxypropyl 6,8-dimethylnonanoate (CID 123238077) is 2,3-dihydroxypropyl 6,8-dimethylnonanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 6,8-dimethylnonanoate?
The canonical SMILES for 2,3-dihydroxypropyl 6,8-dimethylnonanoate is CC(C)CC(C)CCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 6,8-dimethylnonanoate?
The InChIKey is AIQSCPXGJCNVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-11(2)8-12(3)6-4-5-7-14(17)18-10-13(16)9-15/h11-13,15-16H,4-10H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 6,8-dimethylnonanoate?
2,3-dihydroxypropyl 6,8-dimethylnonanoate has a molecular weight of 260.37 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 6,8-dimethylnonanoate is sourced from PubChem (CID 123238077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).