4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid

C33H38O6 — CID 67853252

IUPAC4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C\CCc1ccc(OCCCOc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H38O6/c34-32(35)14-7-6-11-27(25-28-15-19-29(20-16-28)33(36)37)10-5-4-9-26-17-21-31(22-18-26)39-24-8-23-38-30-12-2-1-3-13-30/h1-3,5,10,12-13,15-22,27H,4,6-9,11,14,23-25H2,(H,34,35)(H,36,37)/b10-5-
InChIKeySGBZKYFZDZDAOP-YHYXMXQVSA-N
MW530.66 g/mol
LogP7.23
Rot. Bonds18

About 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid

4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid (PubChem CID 67853252) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid
PubChem CID67853252
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid
SMILESO=C(O)CCCCC(/C=C\CCc1ccc(OCCCOc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H38O6/c34-32(35)14-7-6-11-27(25-28-15-19-29(20-16-28)33(36)37)10-5-4-9-26-17-21-31(22-18-26)39-24-8-23-38-30-12-2-1-3-13-30/h1-3,5,10,12-13,15-22,27H,4,6-9,11,14,23-25H2,(H,34,35)(H,36,37)/b10-5-
InChIKeySGBZKYFZDZDAOP-YHYXMXQVSA-N
XLogP7.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid (CID 67853252) is 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid is O=C(O)CCCCC(/C=C\CCc1ccc(OCCCOc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid?
The InChIKey is SGBZKYFZDZDAOP-YHYXMXQVSA-N. The full InChI is InChI=1S/C33H38O6/c34-32(35)14-7-6-11-27(25-28-15-19-29(20-16-28)33(36)37)10-5-4-9-26-17-21-31(22-18-26)39-24-8-23-38-30-12-2-1-3-13-30/h1-3,5,10,12-13,15-22,27H,4,6-9,11,14,23-25H2,(H,34,35)(H,36,37)/b10-5-.
What are the key properties of 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid?
4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid has a molecular weight of 530.66 g/mol, XLogP of 7.23, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4-carboxybutyl)-6-[4-(3-phenoxypropoxy)phenyl]hex-3-enyl]benzoic acid is sourced from PubChem (CID 67853252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).