ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid

C13H26O6 — CID 159151997

IUPACethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid
SMILESC.C=CC(=O)O.C=CO.CCC(CC(C)O)C(=O)O
InChIInChI=1S/C7H14O3.C3H4O2.C2H4O.CH4/c1-3-6(7(9)10)4-5(2)8;1-2-3(4)5;1-2-3;/h5-6,8H,3-4H2,1-2H3,(H,9,10);2H,1H2,(H,4,5);2-3H,1H2;1H4
InChIKeyKJKLLNRDDXVLFF-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.45
Rot. Bonds5

About ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid

ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid (PubChem CID 159151997) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid.

Molecular Properties

Compound Nameethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid
PubChem CID159151997
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Nameethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid
SMILESC.C=CC(=O)O.C=CO.CCC(CC(C)O)C(=O)O
InChIInChI=1S/C7H14O3.C3H4O2.C2H4O.CH4/c1-3-6(7(9)10)4-5(2)8;1-2-3(4)5;1-2-3;/h5-6,8H,3-4H2,1-2H3,(H,9,10);2H,1H2,(H,4,5);2-3H,1H2;1H4
InChIKeyKJKLLNRDDXVLFF-UHFFFAOYSA-N
XLogP2.45
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid?
The IUPAC name of ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid (CID 159151997) is ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid.
What is the SMILES notation for ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid?
The canonical SMILES for ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid is C.C=CC(=O)O.C=CO.CCC(CC(C)O)C(=O)O.
What is the InChIKey of ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid?
The InChIKey is KJKLLNRDDXVLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C3H4O2.C2H4O.CH4/c1-3-6(7(9)10)4-5(2)8;1-2-3(4)5;1-2-3;/h5-6,8H,3-4H2,1-2H3,(H,9,10);2H,1H2,(H,4,5);2-3H,1H2;1H4.
What are the key properties of ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid?
ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid has a molecular weight of 278.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid is sourced from PubChem (CID 159151997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).