5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C10H14O2 — CID 18990173

IUPAC5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESO=C1CC2C=C(CCO)CC2C1
InChIInChI=1S/C10H14O2/c11-2-1-7-3-8-5-10(12)6-9(8)4-7/h3,8-9,11H,1-2,4-6H2
InChIKeyYQWPSMBJJNOXPI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds2

About 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 18990173) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID18990173
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESO=C1CC2C=C(CCO)CC2C1
InChIInChI=1S/C10H14O2/c11-2-1-7-3-8-5-10(12)6-9(8)4-7/h3,8-9,11H,1-2,4-6H2
InChIKeyYQWPSMBJJNOXPI-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
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 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 18990173) is 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is O=C1CC2C=C(CCO)CC2C1.
What is the InChIKey of 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is YQWPSMBJJNOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-2-1-7-3-8-5-10(12)6-9(8)4-7/h3,8-9,11H,1-2,4-6H2.
What are the key properties of 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 18990173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).