ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate

C14H20O4 — CID 139123822

IUPACethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)C/C(=C(/C)C(=O)CC)O1
InChIInChI=1S/C14H20O4/c1-5-11(15)10(4)12-7-9(3)8-13(18-12)14(16)17-6-2/h8-9H,5-7H2,1-4H3/b12-10+/t9-/m1/s1
InChIKeyCDVIARGTCGRYBC-UUOLZROSSA-N
MW252.31 g/mol
LogP2.74
Rot. Bonds4

About ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate

ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate (PubChem CID 139123822) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate
PubChem CID139123822
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)C/C(=C(/C)C(=O)CC)O1
InChIInChI=1S/C14H20O4/c1-5-11(15)10(4)12-7-9(3)8-13(18-12)14(16)17-6-2/h8-9H,5-7H2,1-4H3/b12-10+/t9-/m1/s1
InChIKeyCDVIARGTCGRYBC-UUOLZROSSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate?
The IUPAC name of ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate (CID 139123822) is ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate is CCOC(=O)C1=C[C@H](C)C/C(=C(/C)C(=O)CC)O1.
What is the InChIKey of ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate?
The InChIKey is CDVIARGTCGRYBC-UUOLZROSSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-11(15)10(4)12-7-9(3)8-13(18-12)14(16)17-6-2/h8-9H,5-7H2,1-4H3/b12-10+/t9-/m1/s1.
What are the key properties of ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate?
ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 139123822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).