5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid

C31H42O5 — CID 69335317

IUPAC5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
SMILESCCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C31H42O5/c1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h11-13,15,17-20,35H,7-10,14,16,21H2,1-6H3,(H,33,34)
InChIKeyGILYAXIRGSPSQK-UHFFFAOYSA-N
MW494.67 g/mol
LogP6.79
Rot. Bonds14

About 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid

5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid (PubChem CID 69335317) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
PubChem CID69335317
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Name5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
SMILESCCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C31H42O5/c1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h11-13,15,17-20,35H,7-10,14,16,21H2,1-6H3,(H,33,34)
InChIKeyGILYAXIRGSPSQK-UHFFFAOYSA-N
XLogP6.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic 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

5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate
CID 159897508
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide
CID 11698672
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69333738
ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
CID 143107057
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 90807549
(5R)-5-hydroxy-6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoic acid
CID 11685739
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69335579
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69334594

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid?
The IUPAC name of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid (CID 69335317) is 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid.
What is the SMILES notation for 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid?
The canonical SMILES for 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid is CCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)O)c(C)c2)cc1C)CC.
What is the InChIKey of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid?
The InChIKey is GILYAXIRGSPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5/c1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h11-13,15,17-20,35H,7-10,14,16,21H2,1-6H3,(H,33,34).
What are the key properties of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid?
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid has a molecular weight of 494.67 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid is sourced from PubChem (CID 69335317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).