methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate

C16H20O4 — CID 134966153

IUPACmethyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate
SMILESC=CC1=C[C@@](C(=O)CC/C=C/C)(C(=O)OC)CCC1=O
InChIInChI=1S/C16H20O4/c1-4-6-7-8-14(18)16(15(19)20-3)10-9-13(17)12(5-2)11-16/h4-6,11H,2,7-10H2,1,3H3/b6-4+/t16-/m0/s1
InChIKeyQRXZCFPTLXRYCF-NBUZRDOWSA-N
MW276.33 g/mol
LogP2.55
Rot. Bonds6

About methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate

methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 134966153) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID134966153
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate
SMILESC=CC1=C[C@@](C(=O)CC/C=C/C)(C(=O)OC)CCC1=O
InChIInChI=1S/C16H20O4/c1-4-6-7-8-14(18)16(15(19)20-3)10-9-13(17)12(5-2)11-16/h4-6,11H,2,7-10H2,1,3H3/b6-4+/t16-/m0/s1
InChIKeyQRXZCFPTLXRYCF-NBUZRDOWSA-N
XLogP2.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate (CID 134966153) is methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate is C=CC1=C[C@@](C(=O)CC/C=C/C)(C(=O)OC)CCC1=O.
What is the InChIKey of methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is QRXZCFPTLXRYCF-NBUZRDOWSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-6-7-8-14(18)16(15(19)20-3)10-9-13(17)12(5-2)11-16/h4-6,11H,2,7-10H2,1,3H3/b6-4+/t16-/m0/s1.
What are the key properties of methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134966153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).