ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate

C16H24O4 — CID 134967423

IUPACethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)C/C(=C(\C)C(=O)CC)O1
InChIInChI=1S/C16H24O4/c1-6-13(17)11(5)14-8-12(10(3)4)9-15(20-14)16(18)19-7-2/h9-10,12H,6-8H2,1-5H3/b14-11-/t12-/m0/s1
InChIKeyCRUTZPVFHVNSFE-PBBNAPBQSA-N
MW280.36 g/mol
LogP3.38
Rot. Bonds5

About ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate

ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate (PubChem CID 134967423) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate
PubChem CID134967423
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)C/C(=C(\C)C(=O)CC)O1
InChIInChI=1S/C16H24O4/c1-6-13(17)11(5)14-8-12(10(3)4)9-15(20-14)16(18)19-7-2/h9-10,12H,6-8H2,1-5H3/b14-11-/t12-/m0/s1
InChIKeyCRUTZPVFHVNSFE-PBBNAPBQSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.38
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 (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The IUPAC name of ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate (CID 134967423) is ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate is CCOC(=O)C1=C[C@@H](C(C)C)C/C(=C(\C)C(=O)CC)O1.
What is the InChIKey of ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The InChIKey is CRUTZPVFHVNSFE-PBBNAPBQSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-13(17)11(5)14-8-12(10(3)4)9-15(20-14)16(18)19-7-2/h9-10,12H,6-8H2,1-5H3/b14-11-/t12-/m0/s1.
What are the key properties of ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate?
ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 134967423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).