(1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one

C15H19BrO — CID 162854216

IUPAC(1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one
SMILESCC1=C(C)[C@]2(C=C/C(=C/Br)CC2)[C@@H](C)CC1=O
InChIInChI=1S/C15H19BrO/c1-10-8-14(17)11(2)12(3)15(10)6-4-13(9-16)5-7-15/h4,6,9-10H,5,7-8H2,1-3H3/b13-9-/t10-,15-/m0/s1
InChIKeyICLLHKVVFGZVON-OEGXXLOMSA-N
MW295.22 g/mol
LogP4.55
Rot. Bonds

About (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one

(1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one (PubChem CID 162854216) has the molecular formula C15H19BrO and a molecular weight of 295.22 g/mol. Its IUPAC name is (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one.

Molecular Properties

Compound Name(1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one
PubChem CID162854216
Molecular FormulaC15H19BrO
Molecular Weight295.22 g/mol
Exact Mass294.06
IUPAC Name(1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one
SMILESCC1=C(C)[C@]2(C=C/C(=C/Br)CC2)[C@@H](C)CC1=O
InChIInChI=1S/C15H19BrO/c1-10-8-14(17)11(2)12(3)15(10)6-4-13(9-16)5-7-15/h4,6,9-10H,5,7-8H2,1-3H3/b13-9-/t10-,15-/m0/s1
InChIKeyICLLHKVVFGZVON-OEGXXLOMSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one?
The IUPAC name of (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one (CID 162854216) is (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one.
What is the SMILES notation for (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one?
The canonical SMILES for (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one is CC1=C(C)[C@]2(C=C/C(=C/Br)CC2)[C@@H](C)CC1=O.
What is the InChIKey of (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one?
The InChIKey is ICLLHKVVFGZVON-OEGXXLOMSA-N. The full InChI is InChI=1S/C15H19BrO/c1-10-8-14(17)11(2)12(3)15(10)6-4-13(9-16)5-7-15/h4,6,9-10H,5,7-8H2,1-3H3/b13-9-/t10-,15-/m0/s1.
What are the key properties of (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one?
(1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one has a molecular weight of 295.22 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9E)-9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one is sourced from PubChem (CID 162854216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).