4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C11H12O2 — CID 15350346

IUPAC4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESC1C2C=CC1C3C2C=C(C3=O)CO
InChIInChI=1S/C11H12O2/c12-5-8-4-9-6-1-2-7(3-6)10(9)11(8)13/h1-2,4,6-7,9-10,12H,3,5H2
InChIKeyRFOGNILKHXAVHA-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.10
Rot. Bonds1

About 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 15350346) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID15350346
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESC1C2C=CC1C3C2C=C(C3=O)CO
InChIInChI=1S/C11H12O2/c12-5-8-4-9-6-1-2-7(3-6)10(9)11(8)13/h1-2,4,6-7,9-10,12H,3,5H2
InChIKeyRFOGNILKHXAVHA-UHFFFAOYSA-N
XLogP1.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity327

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.10
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 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 15350346) is 4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is C1C2C=CC1C3C2C=C(C3=O)CO.
What is the InChIKey of 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is RFOGNILKHXAVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-5-8-4-9-6-1-2-7(3-6)10(9)11(8)13/h1-2,4,6-7,9-10,12H,3,5H2.
What are the key properties of 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 176.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 15350346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).