methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate

C14H20O4 — CID 147417201

IUPACmethyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C(/C)O[C@]1(C)C(C)=CC(=O)C[C@H]1C
InChIInChI=1S/C14H20O4/c1-9-6-12(15)7-10(2)14(9,4)18-11(3)8-13(16)17-5/h6,8,10H,7H2,1-5H3/b11-8-/t10-,14-/m1/s1
InChIKeyDRTOAYDPTOWZED-NHZFOBQQSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds3

About methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate

methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate (PubChem CID 147417201) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate
PubChem CID147417201
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C(/C)O[C@]1(C)C(C)=CC(=O)C[C@H]1C
InChIInChI=1S/C14H20O4/c1-9-6-12(15)7-10(2)14(9,4)18-11(3)8-13(16)17-5/h6,8,10H,7H2,1-5H3/b11-8-/t10-,14-/m1/s1
InChIKeyDRTOAYDPTOWZED-NHZFOBQQSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate?
The IUPAC name of methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate (CID 147417201) is methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate is COC(=O)/C=C(/C)O[C@]1(C)C(C)=CC(=O)C[C@H]1C.
What is the InChIKey of methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate?
The InChIKey is DRTOAYDPTOWZED-NHZFOBQQSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-6-12(15)7-10(2)14(9,4)18-11(3)8-13(16)17-5/h6,8,10H,7H2,1-5H3/b11-8-/t10-,14-/m1/s1.
What are the key properties of methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate?
methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1S,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]oxybut-2-enoate is sourced from PubChem (CID 147417201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).