methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate

C11H18O2 — CID 178191203

IUPACmethyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
SMILESCOC(=O)/C=C1\CC(C)(C)CC1C
InChIInChI=1S/C11H18O2/c1-8-6-11(2,3)7-9(8)5-10(12)13-4/h5,8H,6-7H2,1-4H3/b9-5+
InChIKeyNSURBKXXDPLPBJ-WEVVVXLNSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds1

About methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate

methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate (PubChem CID 178191203) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
PubChem CID178191203
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
SMILESCOC(=O)/C=C1\CC(C)(C)CC1C
InChIInChI=1S/C11H18O2/c1-8-6-11(2,3)7-9(8)5-10(12)13-4/h5,8H,6-7H2,1-4H3/b9-5+
InChIKeyNSURBKXXDPLPBJ-WEVVVXLNSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1S,5R)-5-methyl-2-oxabicyclo[3.2.0]heptan-7-ylidene]acetate
CID 154066157
(3E)-3-(2,2-dimethylpropylidene)-1,1,4-trimethylcyclopentane
CID 153317964
octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate
CID 101395815
methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
CID 11482659
methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate
CID 123700194
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (2Z)-2-[(5S)-5-methyloxolan-2-ylidene]acetate
CID 12012875
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 162953192
methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate
CID 83848866

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate?
The IUPAC name of methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate (CID 178191203) is methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate?
The canonical SMILES for methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate is COC(=O)/C=C1\CC(C)(C)CC1C.
What is the InChIKey of methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate?
The InChIKey is NSURBKXXDPLPBJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-6-11(2,3)7-9(8)5-10(12)13-4/h5,8H,6-7H2,1-4H3/b9-5+.
What are the key properties of methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate?
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate is sourced from PubChem (CID 178191203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).