ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol

C26H34O3 — CID 158052477

IUPACethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
SMILESC/C(=C\C(C)c1ccccc1)CO.CCOC(=O)/C(C)=C/C(C)c1ccccc1
InChIInChI=1S/C14H18O2.C12H16O/c1-4-16-14(15)12(3)10-11(2)13-8-6-5-7-9-13;1-10(9-13)8-11(2)12-6-4-3-5-7-12/h5-11H,4H2,1-3H3;3-8,11,13H,9H2,1-2H3/b12-10+;10-8+
InChIKeyFJQMBIMZGSBDHK-XQVYJDLESA-N
MW394.56 g/mol
LogP6.03
Rot. Bonds7

About ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol

ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol (PubChem CID 158052477) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol.

Molecular Properties

Compound Nameethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
PubChem CID158052477
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Nameethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
SMILESC/C(=C\C(C)c1ccccc1)CO.CCOC(=O)/C(C)=C/C(C)c1ccccc1
InChIInChI=1S/C14H18O2.C12H16O/c1-4-16-14(15)12(3)10-11(2)13-8-6-5-7-9-13;1-10(9-13)8-11(2)12-6-4-3-5-7-12/h5-11H,4H2,1-3H3;3-8,11,13H,9H2,1-2H3/b12-10+;10-8+
InChIKeyFJQMBIMZGSBDHK-XQVYJDLESA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
[(E,2R)-4-ethoxypent-3-en-2-yl]benzene
CID 59915630
(E)-4-methyl-6-phenylhept-4-en-2-one
CID 10241959
(E)-2-methyl-4-(4-methylphenyl)pent-2-en-1-ol
CID 90431836
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
dipropan-2-yl 2-(2-phenylpropylidene)propanedioate
CID 141417794
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992
(Z)-4-methyl-6-phenylhept-4-en-1-ol
CID 134964150
dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
CID 102597585
ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate
CID 10781606

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol?
The IUPAC name of ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol (CID 158052477) is ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol.
What is the SMILES notation for ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol?
The canonical SMILES for ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol is C/C(=C\C(C)c1ccccc1)CO.CCOC(=O)/C(C)=C/C(C)c1ccccc1.
What is the InChIKey of ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol?
The InChIKey is FJQMBIMZGSBDHK-XQVYJDLESA-N. The full InChI is InChI=1S/C14H18O2.C12H16O/c1-4-16-14(15)12(3)10-11(2)13-8-6-5-7-9-13;1-10(9-13)8-11(2)12-6-4-3-5-7-12/h5-11H,4H2,1-3H3;3-8,11,13H,9H2,1-2H3/b12-10+;10-8+.
What are the key properties of ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol?
ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol has a molecular weight of 394.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol is sourced from PubChem (CID 158052477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).