5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid

C31H36O5 — CID 134394757

IUPAC5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)O)c(C34CCC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C31H36O5/c32-29(33)3-1-2-14-36-28-10-9-26(25-7-4-21(5-8-25)6-11-30(34)35)18-27(28)31-13-12-22-15-23(19-31)17-24(16-22)20-31/h4-11,18,22-24H,1-3,12-17,19-20H2,(H,32,33)(H,34,35)/b11-6+
InChIKeyXLPLJHXWHOGNPJ-IZZDOVSWSA-N
MW488.62 g/mol
LogP6.94
Rot. Bonds10

About 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid

5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid (PubChem CID 134394757) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
PubChem CID134394757
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)O)c(C34CCC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C31H36O5/c32-29(33)3-1-2-14-36-28-10-9-26(25-7-4-21(5-8-25)6-11-30(34)35)18-27(28)31-13-12-22-15-23(19-31)17-24(16-22)20-31/h4-11,18,22-24H,1-3,12-17,19-20H2,(H,32,33)(H,34,35)/b11-6+
InChIKeyXLPLJHXWHOGNPJ-IZZDOVSWSA-N
XLogP6.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid?
The IUPAC name of 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid (CID 134394757) is 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid?
The canonical SMILES for 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)O)c(C34CCC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid?
The InChIKey is XLPLJHXWHOGNPJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H36O5/c32-29(33)3-1-2-14-36-28-10-9-26(25-7-4-21(5-8-25)6-11-30(34)35)18-27(28)31-13-12-22-15-23(19-31)17-24(16-22)20-31/h4-11,18,22-24H,1-3,12-17,19-20H2,(H,32,33)(H,34,35)/b11-6+.
What are the key properties of 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid?
5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid has a molecular weight of 488.62 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid is sourced from PubChem (CID 134394757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).