3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione

C18H18O3 — CID 118548809

IUPAC3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESC#Cc1cc(C)c(C2C(=O)C3CCC(C3)C2=O)c(OC)c1
InChIInChI=1S/C18H18O3/c1-4-11-7-10(2)15(14(8-11)21-3)16-17(19)12-5-6-13(9-12)18(16)20/h1,7-8,12-13,16H,5-6,9H2,2-3H3
InChIKeyMSIOVLOSNVBFEL-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.64
Rot. Bonds2

About 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione

3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 118548809) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID118548809
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESC#Cc1cc(C)c(C2C(=O)C3CCC(C3)C2=O)c(OC)c1
InChIInChI=1S/C18H18O3/c1-4-11-7-10(2)15(14(8-11)21-3)16-17(19)12-5-6-13(9-12)18(16)20/h1,7-8,12-13,16H,5-6,9H2,2-3H3
InChIKeyMSIOVLOSNVBFEL-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
CID 118548801
3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90253295
3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118610808
3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 90240152
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
CID 118548785
3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118616244
3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
CID 123955305
9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
CID 90240829
(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine
CID 166458749
4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 117401814
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 155591938

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione (CID 118548809) is 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione is C#Cc1cc(C)c(C2C(=O)C3CCC(C3)C2=O)c(OC)c1.
What is the InChIKey of 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MSIOVLOSNVBFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-4-11-7-10(2)15(14(8-11)21-3)16-17(19)12-5-6-13(9-12)18(16)20/h1,7-8,12-13,16H,5-6,9H2,2-3H3.
What are the key properties of 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione?
3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 282.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 118548809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).