(6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one

C12H18O2 — CID 135081061

IUPAC(6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one
SMILESCCC[C@H]1C(=O)C=CC=C(OC)[C@@H]1C
InChIInChI=1S/C12H18O2/c1-4-6-10-9(2)12(14-3)8-5-7-11(10)13/h5,7-10H,4,6H2,1-3H3/t9-,10-/m1/s1
InChIKeyWMDYYZRFAKMUDA-NXEZZACHSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds3

About (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one

(6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one (PubChem CID 135081061) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one.

Molecular Properties

Compound Name(6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one
PubChem CID135081061
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one
SMILESCCC[C@H]1C(=O)C=CC=C(OC)[C@@H]1C
InChIInChI=1S/C12H18O2/c1-4-6-10-9(2)12(14-3)8-5-7-11(10)13/h5,7-10H,4,6H2,1-3H3/t9-,10-/m1/s1
InChIKeyWMDYYZRFAKMUDA-NXEZZACHSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one?
The IUPAC name of (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one (CID 135081061) is (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one.
What is the SMILES notation for (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one?
The canonical SMILES for (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one is CCC[C@H]1C(=O)C=CC=C(OC)[C@@H]1C.
What is the InChIKey of (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one?
The InChIKey is WMDYYZRFAKMUDA-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-10-9(2)12(14-3)8-5-7-11(10)13/h5,7-10H,4,6H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one?
(6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-5-methoxy-6-methyl-7-propylcyclohepta-2,4-dien-1-one is sourced from PubChem (CID 135081061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).