5-oxo-4-propan-2-yloxycarbonylhexanoic acid

C10H16O5 — CID 156704786

IUPAC5-oxo-4-propan-2-yloxycarbonylhexanoic acid
SMILESCC(=O)C(CCC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C10H16O5/c1-6(2)15-10(14)8(7(3)11)4-5-9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)
InChIKeyNCBBQTBRFFKRKT-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.01
Rot. Bonds6

About 5-oxo-4-propan-2-yloxycarbonylhexanoic acid

5-oxo-4-propan-2-yloxycarbonylhexanoic acid (PubChem CID 156704786) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 5-oxo-4-propan-2-yloxycarbonylhexanoic acid.

Molecular Properties

Compound Name5-oxo-4-propan-2-yloxycarbonylhexanoic acid
PubChem CID156704786
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name5-oxo-4-propan-2-yloxycarbonylhexanoic acid
SMILESCC(=O)C(CCC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C10H16O5/c1-6(2)15-10(14)8(7(3)11)4-5-9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)
InChIKeyNCBBQTBRFFKRKT-UHFFFAOYSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-amino-5-methylheptanoic acid;hydrochloride
CID 55254083
CID 172758325
CID 172758325
4-acetyloxypentanoic acid
CID 14737198
4-amino-5-fluorohexanoic acid
CID 78098113
5-acetyl-6-oxoheptanoic acid
CID 21079454
16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
CID 89462751
20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
CID 89462417
13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
CID 89463014
4-amino-5-hydroxy-6-methylheptanoic acid
CID 91339915
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
magnesium;hydride;4-methylpentanoic acid
CID 174689724
dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
CID 103972693

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-propan-2-yloxycarbonylhexanoic acid?
The IUPAC name of 5-oxo-4-propan-2-yloxycarbonylhexanoic acid (CID 156704786) is 5-oxo-4-propan-2-yloxycarbonylhexanoic acid.
What is the SMILES notation for 5-oxo-4-propan-2-yloxycarbonylhexanoic acid?
The canonical SMILES for 5-oxo-4-propan-2-yloxycarbonylhexanoic acid is CC(=O)C(CCC(=O)O)C(=O)OC(C)C.
What is the InChIKey of 5-oxo-4-propan-2-yloxycarbonylhexanoic acid?
The InChIKey is NCBBQTBRFFKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(2)15-10(14)8(7(3)11)4-5-9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-oxo-4-propan-2-yloxycarbonylhexanoic acid?
5-oxo-4-propan-2-yloxycarbonylhexanoic acid has a molecular weight of 216.23 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-propan-2-yloxycarbonylhexanoic acid is sourced from PubChem (CID 156704786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).