ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate

C26H34O3 — CID 155566914

IUPACethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C(=O)OCC)c(C)c1
InChIInChI=1S/C26H34O3/c1-6-15-26(16-7-2,23-12-13-24(27)20(5)18-23)22-11-9-21(19(4)17-22)10-14-25(28)29-8-3/h9-14,17-18,27H,6-8,15-16H2,1-5H3/b14-10+
InChIKeyVUJWMKCEZSXOSS-GXDHUFHOSA-N
MW394.56 g/mol
LogP6.47
Rot. Bonds9

About ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate

ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate (PubChem CID 155566914) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate
PubChem CID155566914
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Nameethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C(=O)OCC)c(C)c1
InChIInChI=1S/C26H34O3/c1-6-15-26(16-7-2,23-12-13-24(27)20(5)18-23)22-11-9-21(19(4)17-22)10-14-25(28)29-8-3/h9-14,17-18,27H,6-8,15-16H2,1-5H3/b14-10+
InChIKeyVUJWMKCEZSXOSS-GXDHUFHOSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate (CID 155566914) is ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate is CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C(=O)OCC)c(C)c1.
What is the InChIKey of ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate?
The InChIKey is VUJWMKCEZSXOSS-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H34O3/c1-6-15-26(16-7-2,23-12-13-24(27)20(5)18-23)22-11-9-21(19(4)17-22)10-14-25(28)29-8-3/h9-14,17-18,27H,6-8,15-16H2,1-5H3/b14-10+.
What are the key properties of ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate?
ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate has a molecular weight of 394.56 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 155566914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).