heptanoic acid;4-hydroxycyclopentane-1,3-dione

C12H20O5 — CID 19367742

IUPACheptanoic acid;4-hydroxycyclopentane-1,3-dione
SMILESCCCCCCC(=O)O.O=C1CC(=O)C(O)C1
InChIInChI=1S/C7H14O2.C5H6O3/c1-2-3-4-5-6-7(8)9;6-3-1-4(7)5(8)2-3/h2-6H2,1H3,(H,8,9);4,7H,1-2H2
InChIKeyJDGZXYKIBYVZCL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.32
Rot. Bonds5

About heptanoic acid;4-hydroxycyclopentane-1,3-dione

heptanoic acid;4-hydroxycyclopentane-1,3-dione (PubChem CID 19367742) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is heptanoic acid;4-hydroxycyclopentane-1,3-dione.

Molecular Properties

Compound Nameheptanoic acid;4-hydroxycyclopentane-1,3-dione
PubChem CID19367742
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameheptanoic acid;4-hydroxycyclopentane-1,3-dione
SMILESCCCCCCC(=O)O.O=C1CC(=O)C(O)C1
InChIInChI=1S/C7H14O2.C5H6O3/c1-2-3-4-5-6-7(8)9;6-3-1-4(7)5(8)2-3/h2-6H2,1H3,(H,8,9);4,7H,1-2H2
InChIKeyJDGZXYKIBYVZCL-UHFFFAOYSA-N
XLogP1.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 53445946
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CID 173258662
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bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
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 heptanoic acid;4-hydroxycyclopentane-1,3-dione?
The IUPAC name of heptanoic acid;4-hydroxycyclopentane-1,3-dione (CID 19367742) is heptanoic acid;4-hydroxycyclopentane-1,3-dione.
What is the SMILES notation for heptanoic acid;4-hydroxycyclopentane-1,3-dione?
The canonical SMILES for heptanoic acid;4-hydroxycyclopentane-1,3-dione is CCCCCCC(=O)O.O=C1CC(=O)C(O)C1.
What is the InChIKey of heptanoic acid;4-hydroxycyclopentane-1,3-dione?
The InChIKey is JDGZXYKIBYVZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C5H6O3/c1-2-3-4-5-6-7(8)9;6-3-1-4(7)5(8)2-3/h2-6H2,1H3,(H,8,9);4,7H,1-2H2.
What are the key properties of heptanoic acid;4-hydroxycyclopentane-1,3-dione?
heptanoic acid;4-hydroxycyclopentane-1,3-dione has a molecular weight of 244.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;4-hydroxycyclopentane-1,3-dione is sourced from PubChem (CID 19367742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).