2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid

C55H101NO6 — CID 121282388

IUPAC2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid
SMILESCCCCCCCC(CCCCCCC)CCC(CCCCOc1cc(CN(C)C)cc(OCCCCC(CCC(CCCCCCC)CCCCCCC)C(=O)O)c1)C(=O)O
InChIInChI=1S/C55H101NO6/c1-7-11-15-19-23-31-47(32-24-20-16-12-8-2)37-39-50(54(57)58)35-27-29-41-61-52-43-49(46-56(5)6)44-53(45-52)62-42-30-28-36-51(55(59)60)40-38-48(33-25-21-17-13-9-3)34-26-22-18-14-10-4/h43-45,47-48,50-51H,7-42,46H2,1-6H3,(H,57,58)(H,59,60)
InChIKeyIZCPKYWUKKDHRZ-UHFFFAOYSA-N
MW872.41 g/mol
LogP16.48
Rot. Bonds46

About 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid

2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid (PubChem CID 121282388) has the molecular formula C55H101NO6 and a molecular weight of 872.41 g/mol. Its IUPAC name is 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid.

Molecular Properties

Compound Name2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid
PubChem CID121282388
Molecular FormulaC55H101NO6
Molecular Weight872.41 g/mol
Exact Mass871.76
IUPAC Name2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid
SMILESCCCCCCCC(CCCCCCC)CCC(CCCCOc1cc(CN(C)C)cc(OCCCCC(CCC(CCCCCCC)CCCCCCC)C(=O)O)c1)C(=O)O
InChIInChI=1S/C55H101NO6/c1-7-11-15-19-23-31-47(32-24-20-16-12-8-2)37-39-50(54(57)58)35-27-29-41-61-52-43-49(46-56(5)6)44-53(45-52)62-42-30-28-36-51(55(59)60)40-38-48(33-25-21-17-13-9-3)34-26-22-18-14-10-4/h43-45,47-48,50-51H,7-42,46H2,1-6H3,(H,57,58)(H,59,60)
InChIKeyIZCPKYWUKKDHRZ-UHFFFAOYSA-N
XLogP16.48
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.41
LogP ≤ 516.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 175586145
(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3S)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 121282331
(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 121282390
2,5-dioctyldecanedioic acid
CID 57235020
(Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid
CID 154406294
10-[3-[(dimethylamino)methyl]-5-(10-hexanoyloxydecoxy)phenoxy]decyl hexanoate;8-[3-[(dimethylamino)methyl]-5-(8-hexanoyloxyoctoxy)phenoxy]octyl hexanoate;2-[3-[(dimethylamino)methyl]-5-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate;10-[3-[(dimethylamino)methyl]-5-(10-octanoyloxydecoxy)phenoxy]decyl octanoate;8-[3-[(dimethylamino)methyl]-5-(8-octanoyloxyoctoxy)phenoxy]octyl octanoate
CID 159359383
2-dodecyloctacosanoic acid
CID 90897371
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid?
The IUPAC name of 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid (CID 121282388) is 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid.
What is the SMILES notation for 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid?
The canonical SMILES for 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid is CCCCCCCC(CCCCCCC)CCC(CCCCOc1cc(CN(C)C)cc(OCCCCC(CCC(CCCCCCC)CCCCCCC)C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid?
The InChIKey is IZCPKYWUKKDHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H101NO6/c1-7-11-15-19-23-31-47(32-24-20-16-12-8-2)37-39-50(54(57)58)35-27-29-41-61-52-43-49(46-56(5)6)44-53(45-52)62-42-30-28-36-51(55(59)60)40-38-48(33-25-21-17-13-9-3)34-26-22-18-14-10-4/h43-45,47-48,50-51H,7-42,46H2,1-6H3,(H,57,58)(H,59,60).
What are the key properties of 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid?
2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid has a molecular weight of 872.41 g/mol, XLogP of 16.48, 46 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-carboxy-8-heptylpentadecoxy)-5-[(dimethylamino)methyl]phenoxy]butyl]-5-heptyldodecanoic acid is sourced from PubChem (CID 121282388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).