1,3-dihydroxypropan-2-yl 6-methylheptanoate

C11H22O4 — CID 175452103

IUPAC1,3-dihydroxypropan-2-yl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC(CO)CO
InChIInChI=1S/C11H22O4/c1-9(2)5-3-4-6-11(14)15-10(7-12)8-13/h9-10,12-13H,3-8H2,1-2H3
InChIKeyCWAHXGPOGPGMGB-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.10
Rot. Bonds8

About 1,3-dihydroxypropan-2-yl 6-methylheptanoate

1,3-dihydroxypropan-2-yl 6-methylheptanoate (PubChem CID 175452103) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 6-methylheptanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 6-methylheptanoate
PubChem CID175452103
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1,3-dihydroxypropan-2-yl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC(CO)CO
InChIInChI=1S/C11H22O4/c1-9(2)5-3-4-6-11(14)15-10(7-12)8-13/h9-10,12-13H,3-8H2,1-2H3
InChIKeyCWAHXGPOGPGMGB-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.10
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

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 54553828
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802169
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277
propan-2-yl 6-methylheptanoate
CID 23338189

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 6-methylheptanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 6-methylheptanoate (CID 175452103) is 1,3-dihydroxypropan-2-yl 6-methylheptanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 6-methylheptanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 6-methylheptanoate is CC(C)CCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 6-methylheptanoate?
The InChIKey is CWAHXGPOGPGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-9(2)5-3-4-6-11(14)15-10(7-12)8-13/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 6-methylheptanoate?
1,3-dihydroxypropan-2-yl 6-methylheptanoate has a molecular weight of 218.29 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 6-methylheptanoate is sourced from PubChem (CID 175452103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).