ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate

C11H18O3 — CID 58939027

IUPACethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate
SMILESCCOC(=O)C=C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C11H18O3/c1-4-13-11(12)7-10-5-8(2)14-9(3)6-10/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyQIZRXOBSPQWZPO-RKDXNWHRSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds2

About ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate

ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate (PubChem CID 58939027) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate
PubChem CID58939027
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate
SMILESCCOC(=O)C=C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C11H18O3/c1-4-13-11(12)7-10-5-8(2)14-9(3)6-10/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyQIZRXOBSPQWZPO-RKDXNWHRSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate?
The IUPAC name of ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate (CID 58939027) is ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate is CCOC(=O)C=C1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate?
The InChIKey is QIZRXOBSPQWZPO-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-13-11(12)7-10-5-8(2)14-9(3)6-10/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate?
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-ylidene]acetate is sourced from PubChem (CID 58939027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).