(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one

C15H22O2 — CID 6444407

IUPAC(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
SMILESCC(C)=CC(=O)[C@@H]1CC/C(C)=C\C(=O)C[C@H]1C
InChIInChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3/b11-8-/t12-,14-/m1/s1
InChIKeyQSEXTUGQYXMUHW-YTYACIELSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds2

About (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one

(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one (PubChem CID 6444407) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one.

Molecular Properties

Compound Name(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
PubChem CID6444407
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
SMILESCC(C)=CC(=O)[C@@H]1CC/C(C)=C\C(=O)C[C@H]1C
InChIInChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3/b11-8-/t12-,14-/m1/s1
InChIKeyQSEXTUGQYXMUHW-YTYACIELSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one?
The IUPAC name of (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one (CID 6444407) is (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one.
What is the SMILES notation for (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one?
The canonical SMILES for (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one is CC(C)=CC(=O)[C@@H]1CC/C(C)=C\C(=O)C[C@H]1C.
What is the InChIKey of (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one?
The InChIKey is QSEXTUGQYXMUHW-YTYACIELSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3/b11-8-/t12-,14-/m1/s1.
What are the key properties of (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one?
(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one is sourced from PubChem (CID 6444407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).