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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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
Trisporic acid
CID 6450220
methyl trisporate E
CID 6439886
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899
Methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
CID 15401314
methyl (1S)-2-(3-methoxy-3-oxopropyl)-1-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 10634673
Dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
CID 10956408
methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate
CID 11164816
methyl (4aR,8aS)-5-methyl-4,7-dioxo-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
CID 13676836

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).