methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate

C12H18O2 — CID 123700194

IUPACmethyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate
SMILESCOC(=O)C=C1C=C(C)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9-5-10(6-11(13)14-4)8-12(2,3)7-9/h5-6H,7-8H2,1-4H3
InChIKeyAHIDAZKGOODVNE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds1

About methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate

methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate (PubChem CID 123700194) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate
PubChem CID123700194
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate
SMILESCOC(=O)C=C1C=C(C)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9-5-10(6-11(13)14-4)8-12(2,3)7-9/h5-6H,7-8H2,1-4H3
InChIKeyAHIDAZKGOODVNE-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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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Related Compounds

methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 174580204
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one
CID 66912547
N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
CID 177491317
methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate
CID 177487742
CID 70522560
CID 70522560
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809
2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 158674312

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate?
The IUPAC name of methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate (CID 123700194) is methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate.
What is the SMILES notation for methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate?
The canonical SMILES for methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate is COC(=O)C=C1C=C(C)CC(C)(C)C1.
What is the InChIKey of methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate?
The InChIKey is AHIDAZKGOODVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-10(6-11(13)14-4)8-12(2,3)7-9/h5-6H,7-8H2,1-4H3.
What are the key properties of methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate?
methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate is sourced from PubChem (CID 123700194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).