2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate

C27H29O3- — CID 54719348

IUPAC2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1-c1ccc([O-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30O3/c1-16-7-18(3-6-25(29)30)8-17(2)26(16)22-4-5-24(28)23(12-22)27-13-19-9-20(14-27)11-21(10-19)15-27/h3-8,12,19-21,28H,9-11,13-15H2,1-2H3,(H,29,30)/p-1/b6-3+
InChIKeyUPPRXNNCHKTPDT-ZZXKWVIFSA-M
MW401.53 g/mol
LogP5.61
Rot. Bonds4

About 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate

2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate (PubChem CID 54719348) has the molecular formula C27H29O3- and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate
PubChem CID54719348
Molecular FormulaC27H29O3-
Molecular Weight401.53 g/mol
Exact Mass401.21
IUPAC Name2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1-c1ccc([O-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30O3/c1-16-7-18(3-6-25(29)30)8-17(2)26(16)22-4-5-24(28)23(12-22)27-13-19-9-20(14-27)11-21(10-19)15-27/h3-8,12,19-21,28H,9-11,13-15H2,1-2H3,(H,29,30)/p-1/b6-3+
InChIKeyUPPRXNNCHKTPDT-ZZXKWVIFSA-M
XLogP5.61
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
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 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate?
The IUPAC name of 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate (CID 54719348) is 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate.
What is the SMILES notation for 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate?
The canonical SMILES for 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate is Cc1cc(/C=C/C(=O)O)cc(C)c1-c1ccc([O-])c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate?
The InChIKey is UPPRXNNCHKTPDT-ZZXKWVIFSA-M. The full InChI is InChI=1S/C27H30O3/c1-16-7-18(3-6-25(29)30)8-17(2)26(16)22-4-5-24(28)23(12-22)27-13-19-9-20(14-27)11-21(10-19)15-27/h3-8,12,19-21,28H,9-11,13-15H2,1-2H3,(H,29,30)/p-1/b6-3+.
What are the key properties of 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate?
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate has a molecular weight of 401.53 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate is sourced from PubChem (CID 54719348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).