2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C23H26O5 — CID 87902348

IUPAC2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC=C(C=Cc1ccccc1)C=C(C)C(=O)O
InChIInChI=1S/C16H16O2.C7H10O3/c1-3-7-15(12-13(2)16(17)18)11-10-14-8-5-4-6-9-14;1-5(2)7(8)10-4-6-3-9-6/h3-12H,1H2,2H3,(H,17,18);6H,1,3-4H2,2H3
InChIKeyDZCIZJVQYMAZAY-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.35
Rot. Bonds8

About 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 87902348) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID87902348
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC=C(C=Cc1ccccc1)C=C(C)C(=O)O
InChIInChI=1S/C16H16O2.C7H10O3/c1-3-7-15(12-13(2)16(17)18)11-10-14-8-5-4-6-9-14;1-5(2)7(8)10-4-6-3-9-6/h3-12H,1H2,2H3,(H,17,18);6H,1,3-4H2,2H3
InChIKeyDZCIZJVQYMAZAY-UHFFFAOYSA-N
XLogP4.35
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.35
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 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 87902348) is 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=CC=C(C=Cc1ccccc1)C=C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is DZCIZJVQYMAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C7H10O3/c1-3-7-15(12-13(2)16(17)18)11-10-14-8-5-4-6-9-14;1-5(2)7(8)10-4-6-3-9-6/h3-12H,1H2,2H3,(H,17,18);6H,1,3-4H2,2H3.
What are the key properties of 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87902348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).