heptan-2-one;propanoic acid

C10H20O3 — CID 159366573

IUPACheptan-2-one;propanoic acid
SMILESCCC(=O)O.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C3H6O2/c1-3-4-5-6-7(2)8;1-2-3(4)5/h3-6H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyLJEYOKDIKSEEHS-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.64
Rot. Bonds5

About heptan-2-one;propanoic acid

heptan-2-one;propanoic acid (PubChem CID 159366573) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is heptan-2-one;propanoic acid.

Molecular Properties

Compound Nameheptan-2-one;propanoic acid
PubChem CID159366573
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameheptan-2-one;propanoic acid
SMILESCCC(=O)O.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C3H6O2/c1-3-4-5-6-7(2)8;1-2-3(4)5/h3-6H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyLJEYOKDIKSEEHS-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane;heptan-2-one
CID 159731064
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
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CID 12741
tricosan-2-one
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docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
formaldehyde;octan-2-one
CID 22056500

Frequently Asked Questions

What is the IUPAC name of heptan-2-one;propanoic acid?
The IUPAC name of heptan-2-one;propanoic acid (CID 159366573) is heptan-2-one;propanoic acid.
What is the SMILES notation for heptan-2-one;propanoic acid?
The canonical SMILES for heptan-2-one;propanoic acid is CCC(=O)O.CCCCCC(C)=O.
What is the InChIKey of heptan-2-one;propanoic acid?
The InChIKey is LJEYOKDIKSEEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C3H6O2/c1-3-4-5-6-7(2)8;1-2-3(4)5/h3-6H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of heptan-2-one;propanoic acid?
heptan-2-one;propanoic acid has a molecular weight of 188.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-one;propanoic acid is sourced from PubChem (CID 159366573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).