methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate

C13H20O2 — CID 177487742

IUPACmethyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1/CC(C)=CCCC1(C)C
InChIInChI=1S/C13H20O2/c1-10-6-5-7-13(2,3)11(8-10)9-12(14)15-4/h6,9H,5,7-8H2,1-4H3/b11-9-
InChIKeyZRPDHZWJTDWYRM-LUAWRHEFSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds1

About methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate

methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate (PubChem CID 177487742) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate
PubChem CID177487742
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1/CC(C)=CCCC1(C)C
InChIInChI=1S/C13H20O2/c1-10-6-5-7-13(2,3)11(8-10)9-12(14)15-4/h6,9H,5,7-8H2,1-4H3/b11-9-
InChIKeyZRPDHZWJTDWYRM-LUAWRHEFSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate (CID 177487742) is methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate is COC(=O)/C=C1/CC(C)=CCCC1(C)C.
What is the InChIKey of methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate?
The InChIKey is ZRPDHZWJTDWYRM-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-6-5-7-13(2,3)11(8-10)9-12(14)15-4/h6,9H,5,7-8H2,1-4H3/b11-9-.
What are the key properties of methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate?
methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate is sourced from PubChem (CID 177487742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).