methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate

C16H24O4 — CID 91747394

IUPACmethyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate
SMILESC=C[C@@]1(C)CC[C@@H](C(C)C(=O)C/C=C(\C)C(=O)OC)O1
InChIInChI=1S/C16H24O4/c1-6-16(4)10-9-14(20-16)12(3)13(17)8-7-11(2)15(18)19-5/h6-7,12,14H,1,8-10H2,2-5H3/b11-7+/t12?,14-,16-/m0/s1
InChIKeyZWWRGHCKXZFVDX-GXAJBKOOSA-N
MW280.36 g/mol
LogP2.82
Rot. Bonds6

About methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate

methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate (PubChem CID 91747394) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate
PubChem CID91747394
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate
SMILESC=C[C@@]1(C)CC[C@@H](C(C)C(=O)C/C=C(\C)C(=O)OC)O1
InChIInChI=1S/C16H24O4/c1-6-16(4)10-9-14(20-16)12(3)13(17)8-7-11(2)15(18)19-5/h6-7,12,14H,1,8-10H2,2-5H3/b11-7+/t12?,14-,16-/m0/s1
InChIKeyZWWRGHCKXZFVDX-GXAJBKOOSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate?
The IUPAC name of methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate (CID 91747394) is methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate?
The canonical SMILES for methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate is C=C[C@@]1(C)CC[C@@H](C(C)C(=O)C/C=C(\C)C(=O)OC)O1.
What is the InChIKey of methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate?
The InChIKey is ZWWRGHCKXZFVDX-GXAJBKOOSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-16(4)10-9-14(20-16)12(3)13(17)8-7-11(2)15(18)19-5/h6-7,12,14H,1,8-10H2,2-5H3/b11-7+/t12?,14-,16-/m0/s1.
What are the key properties of methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate?
methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-oxohept-2-enoate is sourced from PubChem (CID 91747394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).