methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate

C11H18O2 — CID 6438293

IUPACmethyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate
SMILESCOC(=O)/C=C1/CCCC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-11(2)6-4-5-9(8-11)7-10(12)13-3/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyCOTFKVCHGYBTDB-CLFYSBASSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds1

About methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate

methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate (PubChem CID 6438293) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate
PubChem CID6438293
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate
SMILESCOC(=O)/C=C1/CCCC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-11(2)6-4-5-9(8-11)7-10(12)13-3/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyCOTFKVCHGYBTDB-CLFYSBASSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
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 methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate?
The IUPAC name of methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate (CID 6438293) is methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate is COC(=O)/C=C1/CCCC(C)(C)C1.
What is the InChIKey of methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate?
The InChIKey is COTFKVCHGYBTDB-CLFYSBASSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)6-4-5-9(8-11)7-10(12)13-3/h7H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate?
methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3,3-dimethylcyclohexylidene)acetate is sourced from PubChem (CID 6438293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).