decanoic acid;propan-2-one

C13H26O3 — CID 158596023

IUPACdecanoic acid;propan-2-one
SMILESCC(C)=O.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C3H6O/c1-2-3-4-5-6-7-8-9-10(11)12;1-3(2)4/h2-9H2,1H3,(H,11,12);1-2H3
InChIKeyHVAOHHCYEVSOOP-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.81
Rot. Bonds8

About decanoic acid;propan-2-one

decanoic acid;propan-2-one (PubChem CID 158596023) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is decanoic acid;propan-2-one.

Molecular Properties

Compound Namedecanoic acid;propan-2-one
PubChem CID158596023
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namedecanoic acid;propan-2-one
SMILESCC(C)=O.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C3H6O/c1-2-3-4-5-6-7-8-9-10(11)12;1-3(2)4/h2-9H2,1H3,(H,11,12);1-2H3
InChIKeyHVAOHHCYEVSOOP-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.81
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

hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
dodecanoic acid
CID 158187269
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of decanoic acid;propan-2-one?
The IUPAC name of decanoic acid;propan-2-one (CID 158596023) is decanoic acid;propan-2-one.
What is the SMILES notation for decanoic acid;propan-2-one?
The canonical SMILES for decanoic acid;propan-2-one is CC(C)=O.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;propan-2-one?
The InChIKey is HVAOHHCYEVSOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C3H6O/c1-2-3-4-5-6-7-8-9-10(11)12;1-3(2)4/h2-9H2,1H3,(H,11,12);1-2H3.
What are the key properties of decanoic acid;propan-2-one?
decanoic acid;propan-2-one has a molecular weight of 230.35 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;propan-2-one is sourced from PubChem (CID 158596023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).