heptanoic acid;oxalic acid;propane-1,2,3-triol

C12H24O9 — CID 172695049

IUPACheptanoic acid;oxalic acid;propane-1,2,3-triol
SMILESCCCCCCC(=O)O.O=C(O)C(=O)O.OCC(O)CO
InChIInChI=1S/C7H14O2.C3H8O3.C2H2O4/c1-2-3-4-5-6-7(8)9;4-1-3(6)2-5;3-1(4)2(5)6/h2-6H2,1H3,(H,8,9);3-6H,1-2H2;(H,3,4)(H,5,6)
InChIKeyCEZKIHNWFPTEEF-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.47
Rot. Bonds7

About heptanoic acid;oxalic acid;propane-1,2,3-triol

heptanoic acid;oxalic acid;propane-1,2,3-triol (PubChem CID 172695049) has the molecular formula C12H24O9 and a molecular weight of 312.31 g/mol. Its IUPAC name is heptanoic acid;oxalic acid;propane-1,2,3-triol.

Molecular Properties

Compound Nameheptanoic acid;oxalic acid;propane-1,2,3-triol
PubChem CID172695049
Molecular FormulaC12H24O9
Molecular Weight312.31 g/mol
Exact Mass312.14
IUPAC Nameheptanoic acid;oxalic acid;propane-1,2,3-triol
SMILESCCCCCCC(=O)O.O=C(O)C(=O)O.OCC(O)CO
InChIInChI=1S/C7H14O2.C3H8O3.C2H2O4/c1-2-3-4-5-6-7(8)9;4-1-3(6)2-5;3-1(4)2(5)6/h2-6H2,1H3,(H,8,9);3-6H,1-2H2;(H,3,4)(H,5,6)
InChIKeyCEZKIHNWFPTEEF-UHFFFAOYSA-N
XLogP-0.47
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;oxalic acid;propane-1,2,3-triol?
The IUPAC name of heptanoic acid;oxalic acid;propane-1,2,3-triol (CID 172695049) is heptanoic acid;oxalic acid;propane-1,2,3-triol.
What is the SMILES notation for heptanoic acid;oxalic acid;propane-1,2,3-triol?
The canonical SMILES for heptanoic acid;oxalic acid;propane-1,2,3-triol is CCCCCCC(=O)O.O=C(O)C(=O)O.OCC(O)CO.
What is the InChIKey of heptanoic acid;oxalic acid;propane-1,2,3-triol?
The InChIKey is CEZKIHNWFPTEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C3H8O3.C2H2O4/c1-2-3-4-5-6-7(8)9;4-1-3(6)2-5;3-1(4)2(5)6/h2-6H2,1H3,(H,8,9);3-6H,1-2H2;(H,3,4)(H,5,6).
What are the key properties of heptanoic acid;oxalic acid;propane-1,2,3-triol?
heptanoic acid;oxalic acid;propane-1,2,3-triol has a molecular weight of 312.31 g/mol, XLogP of -0.47, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;oxalic acid;propane-1,2,3-triol is sourced from PubChem (CID 172695049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).