3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

C15H21ClO — CID 74051470

IUPAC3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CCC2(C)C(=C(C)C(=O)C(Cl)C2C)CC1
InChIInChI=1S/C15H21ClO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13H,5-6,8H2,1-4H3
InChIKeyJLPKHJCHSNYJEA-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.27
Rot. Bonds

About 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (PubChem CID 74051470) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.

Molecular Properties

Compound Name3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
PubChem CID74051470
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CCC2(C)C(=C(C)C(=O)C(Cl)C2C)CC1
InChIInChI=1S/C15H21ClO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13H,5-6,8H2,1-4H3
InChIKeyJLPKHJCHSNYJEA-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The IUPAC name of 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (CID 74051470) is 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.
What is the SMILES notation for 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The canonical SMILES for 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is CC1=CCC2(C)C(=C(C)C(=O)C(Cl)C2C)CC1.
What is the InChIKey of 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The InChIKey is JLPKHJCHSNYJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13H,5-6,8H2,1-4H3.
What are the key properties of 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one has a molecular weight of 252.78 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is sourced from PubChem (CID 74051470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).