9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one

C15H22BrClO — CID 14108773

IUPAC9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
SMILESCC1=CC(=O)CC(C)(C)C12CCC(C)(Br)C(Cl)C2
InChIInChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3
InChIKeyAOCXQJSHHUIKPB-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.86
Rot. Bonds

About 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one

9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one (PubChem CID 14108773) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one.

Molecular Properties

Compound Name9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
PubChem CID14108773
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
SMILESCC1=CC(=O)CC(C)(C)C12CCC(C)(Br)C(Cl)C2
InChIInChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3
InChIKeyAOCXQJSHHUIKPB-UHFFFAOYSA-N
XLogP4.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6S,9R,10S)-10-chloro-9-hydroxy-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
CID 162935179
(6S)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-one
CID 71393641
(4R,6S,9R,10R)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 163006435
(1R)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one
CID 70976594
(1R)-2,2-dimethyl-7-methylidenetricyclo[6.2.1.01,6]undec-5-en-4-one
CID 89213647
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13149428
2-hydroxy-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 85290962
3,4,4,6,6-pentamethylcyclohept-2-en-1-one
CID 145158727
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol
CID 76900357

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one?
The IUPAC name of 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one (CID 14108773) is 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one.
What is the SMILES notation for 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one?
The canonical SMILES for 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one is CC1=CC(=O)CC(C)(C)C12CCC(C)(Br)C(Cl)C2.
What is the InChIKey of 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one?
The InChIKey is AOCXQJSHHUIKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3.
What are the key properties of 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one?
9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one has a molecular weight of 333.70 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one is sourced from PubChem (CID 14108773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).