1-methyl-2,3,3a,6-tetrahydro-1H-phenalene

C14H16 — CID 173375084

IUPAC1-methyl-2,3,3a,6-tetrahydro-1H-phenalene
SMILESCC1CCC2C=CCc3cccc1c32
InChIInChI=1S/C14H16/c1-10-8-9-12-5-2-4-11-6-3-7-13(10)14(11)12/h2-3,5-7,10,12H,4,8-9H2,1H3
InChIKeyXXDIMUWNLOQDKH-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.78
Rot. Bonds

About 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene

1-methyl-2,3,3a,6-tetrahydro-1H-phenalene (PubChem CID 173375084) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene.

Molecular Properties

Compound Name1-methyl-2,3,3a,6-tetrahydro-1H-phenalene
PubChem CID173375084
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name1-methyl-2,3,3a,6-tetrahydro-1H-phenalene
SMILESCC1CCC2C=CCc3cccc1c32
InChIInChI=1S/C14H16/c1-10-8-9-12-5-2-4-11-6-3-7-13(10)14(11)12/h2-3,5-7,10,12H,4,8-9H2,1H3
InChIKeyXXDIMUWNLOQDKH-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene?
The IUPAC name of 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene (CID 173375084) is 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene.
What is the SMILES notation for 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene?
The canonical SMILES for 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene is CC1CCC2C=CCc3cccc1c32.
What is the InChIKey of 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene?
The InChIKey is XXDIMUWNLOQDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16/c1-10-8-9-12-5-2-4-11-6-3-7-13(10)14(11)12/h2-3,5-7,10,12H,4,8-9H2,1H3.
What are the key properties of 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene?
1-methyl-2,3,3a,6-tetrahydro-1H-phenalene has a molecular weight of 184.28 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,3a,6-tetrahydro-1H-phenalene is sourced from PubChem (CID 173375084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).