5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one

C17H18O — CID 10933561

IUPAC5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one
SMILESCc1ccc(C2=CC3=C(CCC2)C(=O)CC3)cc1
InChIInChI=1S/C17H18O/c1-12-5-7-13(8-6-12)14-3-2-4-16-15(11-14)9-10-17(16)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyQGSPOASPXRDWTQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.22
Rot. Bonds1

About 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one

5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one (PubChem CID 10933561) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one
PubChem CID10933561
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one
SMILESCc1ccc(C2=CC3=C(CCC2)C(=O)CC3)cc1
InChIInChI=1S/C17H18O/c1-12-5-7-13(8-6-12)14-3-2-4-16-15(11-14)9-10-17(16)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyQGSPOASPXRDWTQ-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 10084074
3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one
CID 12604692
2-(ethylamino)-3-(4-methylphenyl)cyclohex-2-en-1-one
CID 12604684
1-bromo-4-[2-(4-methylphenyl)cyclopenten-1-yl]benzene
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3-(4-methylphenyl)-2-(trifluoromethyl)cyclopent-2-en-1-one
CID 162535578
6-methylbicyclo[3.2.0]hepta-1(5),6-diene
CID 91189897
2-methyl-7-phenyl-5,6-dihydro-4H-indene
CID 139888685
2-methyl-4,5,6,7-tetrahydroinden-1-one
CID 142636804
1-(2-chlorocyclohexen-1-yl)-4-methylbenzene
CID 162400870
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CID 58207099

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one?
The IUPAC name of 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one (CID 10933561) is 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one.
What is the SMILES notation for 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one?
The canonical SMILES for 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one is Cc1ccc(C2=CC3=C(CCC2)C(=O)CC3)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one?
The InChIKey is QGSPOASPXRDWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-12-5-7-13(8-6-12)14-3-2-4-16-15(11-14)9-10-17(16)18/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one?
5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one has a molecular weight of 238.33 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one is sourced from PubChem (CID 10933561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).