3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one

C11H18O2 — CID 57156313

IUPAC3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one
SMILESCCCC=CC1C(=O)CCC1(C)O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-9-10(12)7-8-11(9,2)13/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyQTRVNOROFFZSJJ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds3

About 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one

3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one (PubChem CID 57156313) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one
PubChem CID57156313
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one
SMILESCCCC=CC1C(=O)CCC1(C)O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-9-10(12)7-8-11(9,2)13/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyQTRVNOROFFZSJJ-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one?
The IUPAC name of 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one (CID 57156313) is 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one.
What is the SMILES notation for 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one?
The canonical SMILES for 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one is CCCC=CC1C(=O)CCC1(C)O.
What is the InChIKey of 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one?
The InChIKey is QTRVNOROFFZSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-9-10(12)7-8-11(9,2)13/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one?
3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-2-pent-1-enylcyclopentan-1-one is sourced from PubChem (CID 57156313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).