5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid

C18H30O4 — CID 20534961

IUPAC5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid
SMILESCCC(C)C1C=C(CC(O)C(=O)CC(=O)O)C(C(C)CC)C1
InChIInChI=1S/C18H30O4/c1-5-11(3)13-7-14(15(8-13)12(4)6-2)9-16(19)17(20)10-18(21)22/h7,11-13,15-16,19H,5-6,8-10H2,1-4H3,(H,21,22)
InChIKeyQFDYWHYBQRPRSQ-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.44
Rot. Bonds9

About 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid

5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid (PubChem CID 20534961) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid.

Molecular Properties

Compound Name5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid
PubChem CID20534961
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid
SMILESCCC(C)C1C=C(CC(O)C(=O)CC(=O)O)C(C(C)CC)C1
InChIInChI=1S/C18H30O4/c1-5-11(3)13-7-14(15(8-13)12(4)6-2)9-16(19)17(20)10-18(21)22/h7,11-13,15-16,19H,5-6,8-10H2,1-4H3,(H,21,22)
InChIKeyQFDYWHYBQRPRSQ-UHFFFAOYSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid?
The IUPAC name of 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid (CID 20534961) is 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid.
What is the SMILES notation for 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid?
The canonical SMILES for 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid is CCC(C)C1C=C(CC(O)C(=O)CC(=O)O)C(C(C)CC)C1.
What is the InChIKey of 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid?
The InChIKey is QFDYWHYBQRPRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-11(3)13-7-14(15(8-13)12(4)6-2)9-16(19)17(20)10-18(21)22/h7,11-13,15-16,19H,5-6,8-10H2,1-4H3,(H,21,22).
What are the key properties of 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid?
5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid has a molecular weight of 310.43 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid is sourced from PubChem (CID 20534961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).