5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one

C10H14O3 — CID 102574521

IUPAC5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
SMILESO=C1C=C2CC(CO)(CO)CC2C1
InChIInChI=1S/C10H14O3/c11-5-10(6-12)3-7-1-9(13)2-8(7)4-10/h1,8,11-12H,2-6H2
InChIKeyPQZYWWKMAHPOPW-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.27
Rot. Bonds2

About 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one

5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 102574521) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID102574521
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
SMILESO=C1C=C2CC(CO)(CO)CC2C1
InChIInChI=1S/C10H14O3/c11-5-10(6-12)3-7-1-9(13)2-8(7)4-10/h1,8,11-12H,2-6H2
InChIKeyPQZYWWKMAHPOPW-UHFFFAOYSA-N
XLogP0.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one (CID 102574521) is 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one is O=C1C=C2CC(CO)(CO)CC2C1.
What is the InChIKey of 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is PQZYWWKMAHPOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-5-10(6-12)3-7-1-9(13)2-8(7)4-10/h1,8,11-12H,2-6H2.
What are the key properties of 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 102574521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).