ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate

C14H24O2 — CID 134872474

IUPACethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/C(C)CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-6-16-13(15)11(3)12-10(2)8-7-9-14(12,4)5/h10H,6-9H2,1-5H3/b12-11-
InChIKeyJQDBBXCPSHUANI-QXMHVHEDSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds2

About ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate

ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate (PubChem CID 134872474) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate
PubChem CID134872474
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/C(C)CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-6-16-13(15)11(3)12-10(2)8-7-9-14(12,4)5/h10H,6-9H2,1-5H3/b12-11-
InChIKeyJQDBBXCPSHUANI-QXMHVHEDSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
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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Related Compounds

Acetic acid, (3,3-dimethylcyclohexylidene)-, ethyl ester, (2E)-
CID 6428758
Acetic acid, 2-(3,3-dimethylcyclohexylidene)-, methyl ester, (2E)-
CID 6504883
Ethyl 3-cyclohexyl-2-methylprop-2-enoate
CID 11264057
Acetic acid, (3,3-dimethylcyclohexylidene)-, ethyl ester, (2Z)-
CID 6428759
Methyl 2-(3,3-dimethylcyclohexylidene)acetate
CID 121675
Acetic acid, (3,3-dimethylcyclohexylidene)-, methyl ester, (2Z)-
CID 6438293
Ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
CID 102572558
Ethyl 2-(4-tert-butylcyclohexylidene)acetate
CID 10857107
Ethyl 2-(4-methylcyclohexylidene)acetate
CID 11116686
3,5-Dimethyl-1-(carbethoxymethylene)cyclohexane
CID 14616825
ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate
CID 68576019
(E)-2-(3,3-Dimethylcyclohexylidene)ethyl acetate
CID 6428756

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate?
The IUPAC name of ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate (CID 134872474) is ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate.
What is the SMILES notation for ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate?
The canonical SMILES for ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate is CCOC(=O)/C(C)=C1/C(C)CCCC1(C)C.
What is the InChIKey of ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate?
The InChIKey is JQDBBXCPSHUANI-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-16-13(15)11(3)12-10(2)8-7-9-14(12,4)5/h10H,6-9H2,1-5H3/b12-11-.
What are the key properties of ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate?
ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate is sourced from PubChem (CID 134872474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).