ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate

C14H20O6 — CID 23245529

IUPACethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate
SMILESCCOC(=O)C=C1C[C@@H](OC(C)=O)C[C@H](OC(C)=O)C1
InChIInChI=1S/C14H20O6/c1-4-18-14(17)7-11-5-12(19-9(2)15)8-13(6-11)20-10(3)16/h7,12-13H,4-6,8H2,1-3H3/t12-,13-/m1/s1
InChIKeyPCGSKZNBACTFFF-CHWSQXEVSA-N
MW284.31 g/mol
LogP1.52
Rot. Bonds4

About ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate

ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate (PubChem CID 23245529) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate
PubChem CID23245529
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate
SMILESCCOC(=O)C=C1C[C@@H](OC(C)=O)C[C@H](OC(C)=O)C1
InChIInChI=1S/C14H20O6/c1-4-18-14(17)7-11-5-12(19-9(2)15)8-13(6-11)20-10(3)16/h7,12-13H,4-6,8H2,1-3H3/t12-,13-/m1/s1
InChIKeyPCGSKZNBACTFFF-CHWSQXEVSA-N
XLogP1.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate?
The IUPAC name of ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate (CID 23245529) is ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate?
The canonical SMILES for ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate is CCOC(=O)C=C1C[C@@H](OC(C)=O)C[C@H](OC(C)=O)C1.
What is the InChIKey of ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate?
The InChIKey is PCGSKZNBACTFFF-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-18-14(17)7-11-5-12(19-9(2)15)8-13(6-11)20-10(3)16/h7,12-13H,4-6,8H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate?
ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate has a molecular weight of 284.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5R)-3,5-diacetyloxycyclohexylidene]acetate is sourced from PubChem (CID 23245529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).