(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid

C26H28O3 — CID 11211424

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)C(=O)O
InChIInChI=1S/C26H28O3/c1-16(25(28)29)8-17-2-4-21(5-3-17)22-6-7-24(27)23(12-22)26-13-18-9-19(14-26)11-20(10-18)15-26/h2-8,12,18-20,27H,9-11,13-15H2,1H3,(H,28,29)/b16-8+
InChIKeyDEGMKVCJFDPLOO-LZYBPNLTSA-N
MW388.51 g/mol
LogP6.01
Rot. Bonds4

About (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 11211424) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID11211424
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)C(=O)O
InChIInChI=1S/C26H28O3/c1-16(25(28)29)8-17-2-4-21(5-3-17)22-6-7-24(27)23(12-22)26-13-18-9-19(14-26)11-20(10-18)15-26/h2-8,12,18-20,27H,9-11,13-15H2,1H3,(H,28,29)/b16-8+
InChIKeyDEGMKVCJFDPLOO-LZYBPNLTSA-N
XLogP6.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid (CID 11211424) is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is DEGMKVCJFDPLOO-LZYBPNLTSA-N. The full InChI is InChI=1S/C26H28O3/c1-16(25(28)29)8-17-2-4-21(5-3-17)22-6-7-24(27)23(12-22)26-13-18-9-19(14-26)11-20(10-18)15-26/h2-8,12,18-20,27H,9-11,13-15H2,1H3,(H,28,29)/b16-8+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 388.51 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 11211424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).