methyl (E)-2-phenyloct-2-enoate

C15H20O2 — CID 13480316

IUPACmethyl (E)-2-phenyloct-2-enoate
SMILESCCCCC/C=C(/C(=O)OC)c1ccccc1
InChIInChI=1S/C15H20O2/c1-3-4-5-9-12-14(15(16)17-2)13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3/b14-12+
InChIKeyNWAJWSPTYLEJQF-WYMLVPIESA-N
MW232.32 g/mol
LogP3.82
Rot. Bonds6

About methyl (E)-2-phenyloct-2-enoate

methyl (E)-2-phenyloct-2-enoate (PubChem CID 13480316) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl (E)-2-phenyloct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-phenyloct-2-enoate
PubChem CID13480316
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namemethyl (E)-2-phenyloct-2-enoate
SMILESCCCCC/C=C(/C(=O)OC)c1ccccc1
InChIInChI=1S/C15H20O2/c1-3-4-5-9-12-14(15(16)17-2)13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3/b14-12+
InChIKeyNWAJWSPTYLEJQF-WYMLVPIESA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-phenyloct-2-enoate
CID 13480315
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
2-methylidene-3-phenylpentadec-3-enoic acid
CID 173433736
methyl (E)-2-benzyloct-2-enoate
CID 11010254
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
2-fluoro-1-phenyloct-2-en-1-one
CID 71437932
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
CID 74953806
(E)-4-butyl-1-phenylnon-4-en-1-one
CID 12963608
methyl 2-methyloct-2-enoate
CID 71403822
methyl (E)-2-(2-phenylethynyl)hept-2-enoate
CID 10083100
methyl benzoate;pentane
CID 142510193

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-phenyloct-2-enoate?
The IUPAC name of methyl (E)-2-phenyloct-2-enoate (CID 13480316) is methyl (E)-2-phenyloct-2-enoate.
What is the SMILES notation for methyl (E)-2-phenyloct-2-enoate?
The canonical SMILES for methyl (E)-2-phenyloct-2-enoate is CCCCC/C=C(/C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (E)-2-phenyloct-2-enoate?
The InChIKey is NWAJWSPTYLEJQF-WYMLVPIESA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-5-9-12-14(15(16)17-2)13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3/b14-12+.
What are the key properties of methyl (E)-2-phenyloct-2-enoate?
methyl (E)-2-phenyloct-2-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-phenyloct-2-enoate is sourced from PubChem (CID 13480316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).