[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C30H38O6 — CID 138529453

IUPAC[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(C)(COC(=O)C(=C)CO)c1ccc(-c2ccc(CCCCC)c(C)c2)cc1
InChIInChI=1S/C30H38O6/c1-6-7-8-9-24-10-11-26(16-21(24)2)25-12-14-27(15-13-25)30(5,19-35-28(33)22(3)17-31)20-36-29(34)23(4)18-32/h10-16,31-32H,3-4,6-9,17-20H2,1-2,5H3
InChIKeyOATGXVOQSGVFNW-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.84
Rot. Bonds14

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529453) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529453
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(C)(COC(=O)C(=C)CO)c1ccc(-c2ccc(CCCCC)c(C)c2)cc1
InChIInChI=1S/C30H38O6/c1-6-7-8-9-24-10-11-26(16-21(24)2)25-12-14-27(15-13-25)30(5,19-35-28(33)22(3)17-31)20-36-29(34)23(4)18-32/h10-16,31-32H,3-4,6-9,17-20H2,1-2,5H3
InChIKeyOATGXVOQSGVFNW-UHFFFAOYSA-N
XLogP4.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate 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

[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245679
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529465
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227
[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411625
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246084
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529453) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(C)(COC(=O)C(=C)CO)c1ccc(-c2ccc(CCCCC)c(C)c2)cc1.
What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is OATGXVOQSGVFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-6-7-8-9-24-10-11-26(16-21(24)2)25-12-14-27(15-13-25)30(5,19-35-28(33)22(3)17-31)20-36-29(34)23(4)18-32/h10-16,31-32H,3-4,6-9,17-20H2,1-2,5H3.
What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 494.63 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).