2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one

C17H23ClO — CID 116525782

IUPAC2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one
SMILESCC(Cl)C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C17H23ClO/c1-11(18)15(19)12-6-7-13-14(10-12)17(4,5)9-8-16(13,2)3/h6-7,10-11H,8-9H2,1-5H3
InChIKeyCBZRPLLIGWOKRM-UHFFFAOYSA-N
MW278.82 g/mol
LogP4.85
Rot. Bonds2

About 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one

2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one (PubChem CID 116525782) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one
PubChem CID116525782
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one
SMILESCC(Cl)C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C17H23ClO/c1-11(18)15(19)12-6-7-13-14(10-12)17(4,5)9-8-16(13,2)3/h6-7,10-11H,8-9H2,1-5H3
InChIKeyCBZRPLLIGWOKRM-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one (CID 116525782) is 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one is CC(Cl)C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one?
The InChIKey is CBZRPLLIGWOKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-11(18)15(19)12-6-7-13-14(10-12)17(4,5)9-8-16(13,2)3/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one?
2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one has a molecular weight of 278.82 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 116525782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).