4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C11H18O2 — CID 73120799

IUPAC4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESOCC12CCCCC1=CC(O)CC2
InChIInChI=1S/C11H18O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,10,12-13H,1-6,8H2
InChIKeyMIKZPUHTTZJMER-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.62
Rot. Bonds1

About 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 73120799) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID73120799
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESOCC12CCCCC1=CC(O)CC2
InChIInChI=1S/C11H18O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,10,12-13H,1-6,8H2
InChIKeyMIKZPUHTTZJMER-UHFFFAOYSA-N
XLogP1.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 73120799) is 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is OCC12CCCCC1=CC(O)CC2.
What is the InChIKey of 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is MIKZPUHTTZJMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,10,12-13H,1-6,8H2.
What are the key properties of 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 182.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 73120799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).