2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)

C24H48O8 — CID 87090647

IUPAC2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
SMILESCCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C10H20O4.2C7H14O2/c1-2-3-4-5-6-10(13)14-8-9(12)7-11;2*1-2-3-4-5-6-7(8)9/h9,11-12H,2-8H2,1H3;2*2-6H2,1H3,(H,8,9)
InChIKeyLVVDRGIXFNDANR-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.94
Rot. Bonds18

About 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)

2,3-dihydroxypropyl heptanoate;bis(heptanoic acid) (PubChem CID 87090647) has the molecular formula C24H48O8 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid).

Molecular Properties

Compound Name2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
PubChem CID87090647
Molecular FormulaC24H48O8
Molecular Weight464.64 g/mol
Exact Mass464.33
IUPAC Name2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
SMILESCCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C10H20O4.2C7H14O2/c1-2-3-4-5-6-10(13)14-8-9(12)7-11;2*1-2-3-4-5-6-7(8)9/h9,11-12H,2-8H2,1H3;2*2-6H2,1H3,(H,8,9)
InChIKeyLVVDRGIXFNDANR-UHFFFAOYSA-N
XLogP4.94
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
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 octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)?
The IUPAC name of 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid) (CID 87090647) is 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid).
What is the SMILES notation for 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)?
The canonical SMILES for 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid) is CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)?
The InChIKey is LVVDRGIXFNDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4.2C7H14O2/c1-2-3-4-5-6-10(13)14-8-9(12)7-11;2*1-2-3-4-5-6-7(8)9/h9,11-12H,2-8H2,1H3;2*2-6H2,1H3,(H,8,9).
What are the key properties of 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)?
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid) has a molecular weight of 464.64 g/mol, XLogP of 4.94, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl heptanoate;bis(heptanoic acid) is sourced from PubChem (CID 87090647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).