2,3-dihydroxypropanoyl 6-methylheptanoate

C11H20O5 — CID 140999025

IUPAC2,3-dihydroxypropanoyl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C11H20O5/c1-8(2)5-3-4-6-10(14)16-11(15)9(13)7-12/h8-9,12-13H,3-7H2,1-2H3
InChIKeyMXJBUIZHQOZVFR-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.63
Rot. Bonds7

About 2,3-dihydroxypropanoyl 6-methylheptanoate

2,3-dihydroxypropanoyl 6-methylheptanoate (PubChem CID 140999025) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 6-methylheptanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 6-methylheptanoate
PubChem CID140999025
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name2,3-dihydroxypropanoyl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C11H20O5/c1-8(2)5-3-4-6-10(14)16-11(15)9(13)7-12/h8-9,12-13H,3-7H2,1-2H3
InChIKeyMXJBUIZHQOZVFR-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
CID 155355404
amino 6-methylheptanoate
CID 54422100
2,3-dihydroxypropanoyl undec-10-enoate
CID 22325969
1,3-dihydroxypropan-2-yl 6-methylheptanoate
CID 175452103

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 6-methylheptanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 6-methylheptanoate (CID 140999025) is 2,3-dihydroxypropanoyl 6-methylheptanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 6-methylheptanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 6-methylheptanoate is CC(C)CCCCC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 6-methylheptanoate?
The InChIKey is MXJBUIZHQOZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-8(2)5-3-4-6-10(14)16-11(15)9(13)7-12/h8-9,12-13H,3-7H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 6-methylheptanoate?
2,3-dihydroxypropanoyl 6-methylheptanoate has a molecular weight of 232.28 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 6-methylheptanoate is sourced from PubChem (CID 140999025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).