(E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane

C26H34O2 — CID 153358918

IUPAC(E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane
SMILESCC(C)=C(C(=O)O)/C(=C(\C)c1ccc(C)cc1)c1cccc(C)c1.CC(C)C
InChIInChI=1S/C22H24O2.C4H10/c1-14(2)20(22(23)24)21(19-8-6-7-16(4)13-19)17(5)18-11-9-15(3)10-12-18;1-4(2)3/h6-13H,1-5H3,(H,23,24);4H,1-3H3/b21-17+;
InChIKeyVXQHPNWUTHPENU-DIRYEVLESA-N
MW378.56 g/mol
LogP7.32
Rot. Bonds4

About (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane

(E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane (PubChem CID 153358918) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane
PubChem CID153358918
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name(E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane
SMILESCC(C)=C(C(=O)O)/C(=C(\C)c1ccc(C)cc1)c1cccc(C)c1.CC(C)C
InChIInChI=1S/C22H24O2.C4H10/c1-14(2)20(22(23)24)21(19-8-6-7-16(4)13-19)17(5)18-11-9-15(3)10-12-18;1-4(2)3/h6-13H,1-5H3,(H,23,24);4H,1-3H3/b21-17+;
InChIKeyVXQHPNWUTHPENU-DIRYEVLESA-N
XLogP7.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane?
The IUPAC name of (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane (CID 153358918) is (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane.
What is the SMILES notation for (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane?
The canonical SMILES for (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane is CC(C)=C(C(=O)O)/C(=C(\C)c1ccc(C)cc1)c1cccc(C)c1.CC(C)C.
What is the InChIKey of (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane?
The InChIKey is VXQHPNWUTHPENU-DIRYEVLESA-N. The full InChI is InChI=1S/C22H24O2.C4H10/c1-14(2)20(22(23)24)21(19-8-6-7-16(4)13-19)17(5)18-11-9-15(3)10-12-18;1-4(2)3/h6-13H,1-5H3,(H,23,24);4H,1-3H3/b21-17+;.
What are the key properties of (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane?
(E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane has a molecular weight of 378.56 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-4-(4-methylphenyl)-2-propan-2-ylidenepent-3-enoic acid;2-methylpropane is sourced from PubChem (CID 153358918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).