methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate

C10H14O3 — CID 91128965

IUPACmethyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1\CC=CC(OC)C1
InChIInChI=1S/C10H14O3/c1-12-9-5-3-4-8(6-9)7-10(11)13-2/h3,5,7,9H,4,6H2,1-2H3/b8-7+
InChIKeyFNELQFPEWGUYSO-BQYQJAHWSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds2

About methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate

methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate (PubChem CID 91128965) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate
PubChem CID91128965
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1\CC=CC(OC)C1
InChIInChI=1S/C10H14O3/c1-12-9-5-3-4-8(6-9)7-10(11)13-2/h3,5,7,9H,4,6H2,1-2H3/b8-7+
InChIKeyFNELQFPEWGUYSO-BQYQJAHWSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate
CID 90935197
methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
CID 171951556
methyl 2-(3-cyanocyclobutylidene)acetate
CID 155321008
methyl (2E)-2-(2-methylpiperidin-4-ylidene)acetate
CID 177162204
methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate
CID 155321153
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
methyl (2E)-2-(5-methyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
CID 83847795
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
CID 13082853
methyl 2-(4-cyclohexylcyclohexylidene)acetate
CID 118992205
methyl 2-(1,1-dioxothian-4-ylidene)acetate
CID 79025898
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate (CID 91128965) is methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate is COC(=O)/C=C1\CC=CC(OC)C1.
What is the InChIKey of methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate?
The InChIKey is FNELQFPEWGUYSO-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14O3/c1-12-9-5-3-4-8(6-9)7-10(11)13-2/h3,5,7,9H,4,6H2,1-2H3/b8-7+.
What are the key properties of methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate?
methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate is sourced from PubChem (CID 91128965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).