4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C12H20O2 — CID 130126279

IUPAC4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1=C2CCCCC2(CO)CCC1O
InChIInChI=1S/C12H20O2/c1-9-10-4-2-3-6-12(10,8-13)7-5-11(9)14/h11,13-14H,2-8H2,1H3
InChIKeyCPTPADJGENKAJX-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.01
Rot. Bonds1

About 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 130126279) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID130126279
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1=C2CCCCC2(CO)CCC1O
InChIInChI=1S/C12H20O2/c1-9-10-4-2-3-6-12(10,8-13)7-5-11(9)14/h11,13-14H,2-8H2,1H3
InChIKeyCPTPADJGENKAJX-UHFFFAOYSA-N
XLogP2.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.01
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)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 130126279) is 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is CC1=C2CCCCC2(CO)CCC1O.
What is the InChIKey of 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is CPTPADJGENKAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-10-4-2-3-6-12(10,8-13)7-5-11(9)14/h11,13-14H,2-8H2,1H3.
What are the key properties of 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 196.29 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 130126279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).