ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate

C14H22O2 — CID 135132587

IUPACethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate
SMILESC=C(C)[C@@H]1CCC(C)/C(=C/C(=O)OCC)C1
InChIInChI=1S/C14H22O2/c1-5-16-14(15)9-13-8-12(10(2)3)7-6-11(13)4/h9,11-12H,2,5-8H2,1,3-4H3/b13-9+/t11?,12-/m1/s1
InChIKeyLGWFEFBOJFAECF-FGGARDPQSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds3

About ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate

ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate (PubChem CID 135132587) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate
PubChem CID135132587
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate
SMILESC=C(C)[C@@H]1CCC(C)/C(=C/C(=O)OCC)C1
InChIInChI=1S/C14H22O2/c1-5-16-14(15)9-13-8-12(10(2)3)7-6-11(13)4/h9,11-12H,2,5-8H2,1,3-4H3/b13-9+/t11?,12-/m1/s1
InChIKeyLGWFEFBOJFAECF-FGGARDPQSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
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'}

Analyze ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate with MolForge

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Related Compounds

ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
CID 59077267
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
(1R,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
CID 124524881
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
2-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylic acid
CID 137371720
ethyl (2Z)-2-(2-tert-butylcyclopentylidene)acetate
CID 165488646
ethyl (2E)-2-(4-ethylpiperidin-3-ylidene)acetate
CID 145148389
ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate
CID 121000789
ethyl (2Z)-2-(6-bicyclo[3.2.0]hept-2-enylidene)acetate
CID 13062610
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate (CID 135132587) is ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate is C=C(C)[C@@H]1CCC(C)/C(=C/C(=O)OCC)C1.
What is the InChIKey of ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate?
The InChIKey is LGWFEFBOJFAECF-FGGARDPQSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-16-14(15)9-13-8-12(10(2)3)7-6-11(13)4/h9,11-12H,2,5-8H2,1,3-4H3/b13-9+/t11?,12-/m1/s1.
What are the key properties of ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate?
ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate has a molecular weight of 222.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate is sourced from PubChem (CID 135132587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).