ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate

C14H26O4 — CID 142171939

IUPACethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate
SMILESCC.CCOC1(OC)CCC(=CC(=O)OC)CC1
InChIInChI=1S/C12H20O4.C2H6/c1-4-16-12(15-3)7-5-10(6-8-12)9-11(13)14-2;1-2/h9H,4-8H2,1-3H3;1-2H3/b10-9-;
InChIKeyISVSWIJNCITPAP-KVVVOXFISA-N
MW258.36 g/mol
LogP3.07
Rot. Bonds4

About ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate

ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate (PubChem CID 142171939) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate.

Molecular Properties

Compound Nameethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate
PubChem CID142171939
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate
SMILESCC.CCOC1(OC)CCC(=CC(=O)OC)CC1
InChIInChI=1S/C12H20O4.C2H6/c1-4-16-12(15-3)7-5-10(6-8-12)9-11(13)14-2;1-2/h9H,4-8H2,1-3H3;1-2H3/b10-9-;
InChIKeyISVSWIJNCITPAP-KVVVOXFISA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate?
The IUPAC name of ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate (CID 142171939) is ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate.
What is the SMILES notation for ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate?
The canonical SMILES for ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate is CC.CCOC1(OC)CCC(=CC(=O)OC)CC1.
What is the InChIKey of ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate?
The InChIKey is ISVSWIJNCITPAP-KVVVOXFISA-N. The full InChI is InChI=1S/C12H20O4.C2H6/c1-4-16-12(15-3)7-5-10(6-8-12)9-11(13)14-2;1-2/h9H,4-8H2,1-3H3;1-2H3/b10-9-;.
What are the key properties of ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate?
ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate has a molecular weight of 258.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate is sourced from PubChem (CID 142171939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).