[hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate

C11H18O5 — CID 67206068

IUPAC[hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(O)[C@]1(O)CC1(C)C
InChIInChI=1S/C11H18O5/c1-7(12)4-5-8(13)16-9(14)11(15)6-10(11,2)3/h9,14-15H,4-6H2,1-3H3/t9?,11-/m1/s1
InChIKeyQQVHARCUPKCQCF-HCCKASOXSA-N
MW230.26 g/mol
LogP0.38
Rot. Bonds5

About [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate

[hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate (PubChem CID 67206068) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate.

Molecular Properties

Compound Name[hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate
PubChem CID67206068
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(O)[C@]1(O)CC1(C)C
InChIInChI=1S/C11H18O5/c1-7(12)4-5-8(13)16-9(14)11(15)6-10(11,2)3/h9,14-15H,4-6H2,1-3H3/t9?,11-/m1/s1
InChIKeyQQVHARCUPKCQCF-HCCKASOXSA-N
XLogP0.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate?
The IUPAC name of [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate (CID 67206068) is [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate.
What is the SMILES notation for [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate?
The canonical SMILES for [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate is CC(=O)CCC(=O)OC(O)[C@]1(O)CC1(C)C.
What is the InChIKey of [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate?
The InChIKey is QQVHARCUPKCQCF-HCCKASOXSA-N. The full InChI is InChI=1S/C11H18O5/c1-7(12)4-5-8(13)16-9(14)11(15)6-10(11,2)3/h9,14-15H,4-6H2,1-3H3/t9?,11-/m1/s1.
What are the key properties of [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate?
[hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate has a molecular weight of 230.26 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl] 4-oxopentanoate is sourced from PubChem (CID 67206068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).