ethyl 2-(4,4-dimethoxycyclohexylidene)acetate

C12H20O4 — CID 11009711

IUPACethyl 2-(4,4-dimethoxycyclohexylidene)acetate
SMILESCCOC(=O)C=C1CCC(OC)(OC)CC1
InChIInChI=1S/C12H20O4/c1-4-16-11(13)9-10-5-7-12(14-2,15-3)8-6-10/h9H,4-8H2,1-3H3
InChIKeySKKVRLSIGCFANI-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-(4,4-dimethoxycyclohexylidene)acetate

ethyl 2-(4,4-dimethoxycyclohexylidene)acetate (PubChem CID 11009711) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethoxycyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethoxycyclohexylidene)acetate
PubChem CID11009711
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-(4,4-dimethoxycyclohexylidene)acetate
SMILESCCOC(=O)C=C1CCC(OC)(OC)CC1
InChIInChI=1S/C12H20O4/c1-4-16-11(13)9-10-5-7-12(14-2,15-3)8-6-10/h9H,4-8H2,1-3H3
InChIKeySKKVRLSIGCFANI-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl cyclohexylideneacetate
CID 73776
Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
5,6,7,7a-Tetrahydro-2(4H)-benzofuranone
CID 11789269
2H-Pyran-2-one, 5,6-dihydro-4-(2,3-dimethyl-2-buten-1-yl)-
CID 535261
[2-(Acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
CID 134835207
2(5H)-Furanone, 4-butyl-
CID 11480490
Ethyl 2-(4-methoxycyclohexylidene)acetate
CID 564798
Pcgskznbactfff-chwsqxevsa-
CID 23245529
[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate
CID 13377885
[(1R,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate
CID 13377886
ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate
CID 14891050
Geranyl hexanolate
CID 132278903

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethoxycyclohexylidene)acetate?
The IUPAC name of ethyl 2-(4,4-dimethoxycyclohexylidene)acetate (CID 11009711) is ethyl 2-(4,4-dimethoxycyclohexylidene)acetate.
What is the SMILES notation for ethyl 2-(4,4-dimethoxycyclohexylidene)acetate?
The canonical SMILES for ethyl 2-(4,4-dimethoxycyclohexylidene)acetate is CCOC(=O)C=C1CCC(OC)(OC)CC1.
What is the InChIKey of ethyl 2-(4,4-dimethoxycyclohexylidene)acetate?
The InChIKey is SKKVRLSIGCFANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-16-11(13)9-10-5-7-12(14-2,15-3)8-6-10/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(4,4-dimethoxycyclohexylidene)acetate?
ethyl 2-(4,4-dimethoxycyclohexylidene)acetate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethoxycyclohexylidene)acetate is sourced from PubChem (CID 11009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).