benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate

C30H44O3 — CID 15385203

IUPACbenzhydryl (3S)-3-hydroxy-15-methylhexadecanoate
SMILESCC(C)CCCCCCCCCCC[C@H](O)CC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H44O3/c1-25(2)18-12-8-6-4-3-5-7-9-17-23-28(31)24-29(32)33-30(26-19-13-10-14-20-26)27-21-15-11-16-22-27/h10-11,13-16,19-22,25,28,30-31H,3-9,12,17-18,23-24H2,1-2H3/t28-/m0/s1
InChIKeyHTJQMWBWZNBXHH-NDEPHWFRSA-N
MW452.68 g/mol
LogP8.02
Rot. Bonds17

About benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate

benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate (PubChem CID 15385203) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate.

Molecular Properties

Compound Namebenzhydryl (3S)-3-hydroxy-15-methylhexadecanoate
PubChem CID15385203
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Namebenzhydryl (3S)-3-hydroxy-15-methylhexadecanoate
SMILESCC(C)CCCCCCCCCCC[C@H](O)CC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H44O3/c1-25(2)18-12-8-6-4-3-5-7-9-17-23-28(31)24-29(32)33-30(26-19-13-10-14-20-26)27-21-15-11-16-22-27/h10-11,13-16,19-22,25,28,30-31H,3-9,12,17-18,23-24H2,1-2H3/t28-/m0/s1
InChIKeyHTJQMWBWZNBXHH-NDEPHWFRSA-N
XLogP8.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate 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 benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate?
The IUPAC name of benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate (CID 15385203) is benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate.
What is the SMILES notation for benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate?
The canonical SMILES for benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate is CC(C)CCCCCCCCCCC[C@H](O)CC(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate?
The InChIKey is HTJQMWBWZNBXHH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H44O3/c1-25(2)18-12-8-6-4-3-5-7-9-17-23-28(31)24-29(32)33-30(26-19-13-10-14-20-26)27-21-15-11-16-22-27/h10-11,13-16,19-22,25,28,30-31H,3-9,12,17-18,23-24H2,1-2H3/t28-/m0/s1.
What are the key properties of benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate?
benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate has a molecular weight of 452.68 g/mol, XLogP of 8.02, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (3S)-3-hydroxy-15-methylhexadecanoate is sourced from PubChem (CID 15385203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).