[(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate

C14H18O4 — CID 142549397

IUPAC[(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate
SMILESC=C/C(=C\C(=C)OC(=O)C(=C)C)C(=O)C(C)(C)O
InChIInChI=1S/C14H18O4/c1-7-11(12(15)14(5,6)17)8-10(4)18-13(16)9(2)3/h7-8,17H,1-2,4H2,3,5-6H3/b11-8+
InChIKeyVYSHXRBQAQUTOG-DHZHZOJOSA-N
MW250.29 g/mol
LogP2.07
Rot. Bonds6

About [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate

[(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate (PubChem CID 142549397) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate
PubChem CID142549397
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate
SMILESC=C/C(=C\C(=C)OC(=O)C(=C)C)C(=O)C(C)(C)O
InChIInChI=1S/C14H18O4/c1-7-11(12(15)14(5,6)17)8-10(4)18-13(16)9(2)3/h7-8,17H,1-2,4H2,3,5-6H3/b11-8+
InChIKeyVYSHXRBQAQUTOG-DHZHZOJOSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate (CID 142549397) is [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate is C=C/C(=C\C(=C)OC(=O)C(=C)C)C(=O)C(C)(C)O.
What is the InChIKey of [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate?
The InChIKey is VYSHXRBQAQUTOG-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-11(12(15)14(5,6)17)8-10(4)18-13(16)9(2)3/h7-8,17H,1-2,4H2,3,5-6H3/b11-8+.
What are the key properties of [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate?
[(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-ethenyl-6-hydroxy-6-methyl-5-oxohepta-1,3-dien-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 142549397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).