[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate

C32H42O6 — CID 23256289

IUPAC[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCc1ccc(OC)cc1
InChIInChI=1S/C32H42O6/c1-3-4-5-6-7-8-9-13-18-31(33)37-26-30(25-36-24-28-15-11-10-12-16-28)38-32(34)19-14-17-27-20-22-29(35-2)23-21-27/h1,10-12,15-16,20-23,30H,4-9,13-14,17-19,24-26H2,2H3
InChIKeyBRIYCBKCFIMCMV-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.44
Rot. Bonds20

About [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate

[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate (PubChem CID 23256289) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate
PubChem CID23256289
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCc1ccc(OC)cc1
InChIInChI=1S/C32H42O6/c1-3-4-5-6-7-8-9-13-18-31(33)37-26-30(25-36-24-28-15-11-10-12-16-28)38-32(34)19-14-17-27-20-22-29(35-2)23-21-27/h1,10-12,15-16,20-23,30H,4-9,13-14,17-19,24-26H2,2H3
InChIKeyBRIYCBKCFIMCMV-UHFFFAOYSA-N
XLogP6.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate 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

[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 23256288
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
[(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate
CID 162538433
[(2R)-2-octadecanoyloxy-3-[phenylmethoxy-[(2R,3R,5S,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxyphosphanyl]oxypropyl] octadecanoate
CID 10558486
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium
CID 11377543
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
[(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate
CID 121225611

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate (CID 23256289) is [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate is C#CCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCc1ccc(OC)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate?
The InChIKey is BRIYCBKCFIMCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-3-4-5-6-7-8-9-13-18-31(33)37-26-30(25-36-24-28-15-11-10-12-16-28)38-32(34)19-14-17-27-20-22-29(35-2)23-21-27/h1,10-12,15-16,20-23,30H,4-9,13-14,17-19,24-26H2,2H3.
What are the key properties of [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate?
[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate has a molecular weight of 522.68 g/mol, XLogP of 6.44, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate is sourced from PubChem (CID 23256289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).