2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one

C12H20O2 — CID 139984004

IUPAC2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one
SMILESC=CCC1(CCO)C(=O)CCC1(C)C
InChIInChI=1S/C12H20O2/c1-4-6-12(8-9-13)10(14)5-7-11(12,2)3/h4,13H,1,5-9H2,2-3H3
InChIKeyDRTUYAAAFCLLDC-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.32
Rot. Bonds4

About 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one

2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one (PubChem CID 139984004) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one
PubChem CID139984004
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one
SMILESC=CCC1(CCO)C(=O)CCC1(C)C
InChIInChI=1S/C12H20O2/c1-4-6-12(8-9-13)10(14)5-7-11(12,2)3/h4,13H,1,5-9H2,2-3H3
InChIKeyDRTUYAAAFCLLDC-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.32
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 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one?
The IUPAC name of 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one (CID 139984004) is 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one?
The canonical SMILES for 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one is C=CCC1(CCO)C(=O)CCC1(C)C.
What is the InChIKey of 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one?
The InChIKey is DRTUYAAAFCLLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-12(8-9-13)10(14)5-7-11(12,2)3/h4,13H,1,5-9H2,2-3H3.
What are the key properties of 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one?
2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 139984004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).