methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate

C16H24O4 — CID 15608902

IUPACmethyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/C12OC1(C)CC(O)CC2(C)C
InChIInChI=1S/C16H24O4/c1-11(8-13(18)19-5)6-7-16-14(2,3)9-12(17)10-15(16,4)20-16/h6-8,12,17H,9-10H2,1-5H3/b7-6+,11-8+
InChIKeyTVPKLEKAVGDTCL-HRCSPUOPSA-N
MW280.36 g/mol
LogP2.37
Rot. Bonds3

About methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate

methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate (PubChem CID 15608902) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate
PubChem CID15608902
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/C12OC1(C)CC(O)CC2(C)C
InChIInChI=1S/C16H24O4/c1-11(8-13(18)19-5)6-7-16-14(2,3)9-12(17)10-15(16,4)20-16/h6-8,12,17H,9-10H2,1-5H3/b7-6+,11-8+
InChIKeyTVPKLEKAVGDTCL-HRCSPUOPSA-N
XLogP2.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate (CID 15608902) is methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)/C=C/C12OC1(C)CC(O)CC2(C)C.
What is the InChIKey of methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is TVPKLEKAVGDTCL-HRCSPUOPSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(8-13(18)19-5)6-7-16-14(2,3)9-12(17)10-15(16,4)20-16/h6-8,12,17H,9-10H2,1-5H3/b7-6+,11-8+.
What are the key properties of methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate?
methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 280.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 15608902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).