6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid

C22H36O7 — CID 70240802

IUPAC6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid
SMILESCCCCC(=O)C1(CCCC)C=C(O)C(C)C(=O)O1.CCCCC(=O)CC(=O)O
InChIInChI=1S/C15H24O4.C7H12O3/c1-4-6-8-13(17)15(9-7-5-2)10-12(16)11(3)14(18)19-15;1-2-3-4-6(8)5-7(9)10/h10-11,16H,4-9H2,1-3H3;2-5H2,1H3,(H,9,10)
InChIKeyAEECTPYQAGUPNY-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.53
Rot. Bonds12

About 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid

6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid (PubChem CID 70240802) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid.

Molecular Properties

Compound Name6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid
PubChem CID70240802
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid
SMILESCCCCC(=O)C1(CCCC)C=C(O)C(C)C(=O)O1.CCCCC(=O)CC(=O)O
InChIInChI=1S/C15H24O4.C7H12O3/c1-4-6-8-13(17)15(9-7-5-2)10-12(16)11(3)14(18)19-15;1-2-3-4-6(8)5-7(9)10/h10-11,16H,4-9H2,1-3H3;2-5H2,1H3,(H,9,10)
InChIKeyAEECTPYQAGUPNY-UHFFFAOYSA-N
XLogP4.53
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 88561776
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bis(3-oxohexanoic acid);silane
CID 175228530
3,16-dioxooctadecanedioic acid
CID 22644280
3-oxoicosa-11,14-dienoic acid
CID 123247176
sodium;ethanamine;gold;hydride;3-oxohexadecanoic acid
CID 174790756
4,7-dioxoundecanoic acid
CID 165359282
1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione
CID 102575878
6-(dimethylamino)-3-oxohexanoic acid
CID 174931957
16,18-dioxoheptacosanoic acid
CID 101056958
1-phenylnonane-3,5-dione
CID 14763643
3-oxo-N-[(3S)-2-oxo-5-phenyloxolan-3-yl]octanamide
CID 87959472

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid?
The IUPAC name of 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid (CID 70240802) is 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid.
What is the SMILES notation for 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid?
The canonical SMILES for 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid is CCCCC(=O)C1(CCCC)C=C(O)C(C)C(=O)O1.CCCCC(=O)CC(=O)O.
What is the InChIKey of 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid?
The InChIKey is AEECTPYQAGUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4.C7H12O3/c1-4-6-8-13(17)15(9-7-5-2)10-12(16)11(3)14(18)19-15;1-2-3-4-6(8)5-7(9)10/h10-11,16H,4-9H2,1-3H3;2-5H2,1H3,(H,9,10).
What are the key properties of 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid?
6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid has a molecular weight of 412.52 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-hydroxy-3-methyl-6-pentanoyl-3H-pyran-2-one;3-oxoheptanoic acid is sourced from PubChem (CID 70240802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).