2,3-dihydroxypropanoyl 3-ethylheptanoate

C12H22O5 — CID 176896518

IUPAC2,3-dihydroxypropanoyl 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)OC(=O)C(O)CO
InChIInChI=1S/C12H22O5/c1-3-5-6-9(4-2)7-11(15)17-12(16)10(14)8-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyHAXIZKXUCNZECV-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.02
Rot. Bonds8

About 2,3-dihydroxypropanoyl 3-ethylheptanoate

2,3-dihydroxypropanoyl 3-ethylheptanoate (PubChem CID 176896518) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 3-ethylheptanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 3-ethylheptanoate
PubChem CID176896518
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2,3-dihydroxypropanoyl 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)OC(=O)C(O)CO
InChIInChI=1S/C12H22O5/c1-3-5-6-9(4-2)7-11(15)17-12(16)10(14)8-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyHAXIZKXUCNZECV-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
3-ethylheptaneperoxoic acid
CID 54542102
2-ethylhexan-1-ol;2-ethylhexyl propanoate
CID 143702468
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
tert-butyl 3-ethylheptanoate
CID 545580
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
CID 87784818
2-ethylhexyl 3-hexylundecanoate
CID 23148711
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 3-ethylheptanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 3-ethylheptanoate (CID 176896518) is 2,3-dihydroxypropanoyl 3-ethylheptanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 3-ethylheptanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 3-ethylheptanoate is CCCCC(CC)CC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 3-ethylheptanoate?
The InChIKey is HAXIZKXUCNZECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-6-9(4-2)7-11(15)17-12(16)10(14)8-13/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 3-ethylheptanoate?
2,3-dihydroxypropanoyl 3-ethylheptanoate has a molecular weight of 246.30 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 3-ethylheptanoate is sourced from PubChem (CID 176896518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).