6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid

C29H51NO4 — CID 70546053

IUPAC6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid
SMILESCC(C)CCCCCCCCCCCCCNc1ccc(C(CCC(=O)O)CC(O)CO)cc1
InChIInChI=1S/C29H51NO4/c1-24(2)14-12-10-8-6-4-3-5-7-9-11-13-21-30-27-18-15-25(16-19-27)26(17-20-29(33)34)22-28(32)23-31/h15-16,18-19,24,26,28,30-32H,3-14,17,20-23H2,1-2H3,(H,33,34)
InChIKeyXDLVBPHMBQATOD-UHFFFAOYSA-N
MW477.73 g/mol
LogP7.13
Rot. Bonds22

About 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid

6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid (PubChem CID 70546053) has the molecular formula C29H51NO4 and a molecular weight of 477.73 g/mol. Its IUPAC name is 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid.

Molecular Properties

Compound Name6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid
PubChem CID70546053
Molecular FormulaC29H51NO4
Molecular Weight477.73 g/mol
Exact Mass477.38
IUPAC Name6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid
SMILESCC(C)CCCCCCCCCCCCCNc1ccc(C(CCC(=O)O)CC(O)CO)cc1
InChIInChI=1S/C29H51NO4/c1-24(2)14-12-10-8-6-4-3-5-7-9-11-13-21-30-27-18-15-25(16-19-27)26(17-20-29(33)34)22-28(32)23-31/h15-16,18-19,24,26,28,30-32H,3-14,17,20-23H2,1-2H3,(H,33,34)
InChIKeyXDLVBPHMBQATOD-UHFFFAOYSA-N
XLogP7.13
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid?
The IUPAC name of 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid (CID 70546053) is 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid.
What is the SMILES notation for 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid?
The canonical SMILES for 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid is CC(C)CCCCCCCCCCCCCNc1ccc(C(CCC(=O)O)CC(O)CO)cc1.
What is the InChIKey of 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid?
The InChIKey is XDLVBPHMBQATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO4/c1-24(2)14-12-10-8-6-4-3-5-7-9-11-13-21-30-27-18-15-25(16-19-27)26(17-20-29(33)34)22-28(32)23-31/h15-16,18-19,24,26,28,30-32H,3-14,17,20-23H2,1-2H3,(H,33,34).
What are the key properties of 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid?
6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid has a molecular weight of 477.73 g/mol, XLogP of 7.13, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-4-[4-(14-methylpentadecylamino)phenyl]heptanoic acid is sourced from PubChem (CID 70546053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).