methyl (E)-2-methyl-7-phenylhept-2-enoate

C15H20O2 — CID 10911424

IUPACmethyl (E)-2-methyl-7-phenylhept-2-enoate
SMILESCOC(=O)/C(C)=C/CCCCc1ccccc1
InChIInChI=1S/C15H20O2/c1-13(15(16)17-2)9-5-3-6-10-14-11-7-4-8-12-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3/b13-9+
InChIKeyLDENWVXSIFYKKK-UKTHLTGXSA-N
MW232.32 g/mol
LogP3.52
Rot. Bonds6

About methyl (E)-2-methyl-7-phenylhept-2-enoate

methyl (E)-2-methyl-7-phenylhept-2-enoate (PubChem CID 10911424) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl (E)-2-methyl-7-phenylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-7-phenylhept-2-enoate
PubChem CID10911424
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namemethyl (E)-2-methyl-7-phenylhept-2-enoate
SMILESCOC(=O)/C(C)=C/CCCCc1ccccc1
InChIInChI=1S/C15H20O2/c1-13(15(16)17-2)9-5-3-6-10-14-11-7-4-8-12-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3/b13-9+
InChIKeyLDENWVXSIFYKKK-UKTHLTGXSA-N
XLogP3.52
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 ≤ 53.52
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

(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275
methyl (E)-2-benzyloct-2-enoate
CID 11010254
2-phenylethyl 2-methyl-5-phenylpent-2-enoate
CID 174876813
benzyl 2-methyloct-2-enoate
CID 154247203
benzyl 2-methylhenicos-2-enoate
CID 174383758
dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-enoate
CID 10319406
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl 7-amino-2-methylhept-2-enoate
CID 86161223
methyl (E)-2-methylhept-2-enoate
CID 13122847
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-7-phenylhept-2-enoate?
The IUPAC name of methyl (E)-2-methyl-7-phenylhept-2-enoate (CID 10911424) is methyl (E)-2-methyl-7-phenylhept-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-7-phenylhept-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-7-phenylhept-2-enoate is COC(=O)/C(C)=C/CCCCc1ccccc1.
What is the InChIKey of methyl (E)-2-methyl-7-phenylhept-2-enoate?
The InChIKey is LDENWVXSIFYKKK-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H20O2/c1-13(15(16)17-2)9-5-3-6-10-14-11-7-4-8-12-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3/b13-9+.
What are the key properties of methyl (E)-2-methyl-7-phenylhept-2-enoate?
methyl (E)-2-methyl-7-phenylhept-2-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-7-phenylhept-2-enoate is sourced from PubChem (CID 10911424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).