5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid

C32H46O5 — CID 69334826

IUPAC5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
SMILESCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C32H46O5/c1-7-18-31(36,8-2)19-17-25-11-12-26(20-23(25)5)32(9-3,10-4)27-13-15-29(24(6)21-27)37-22-28(33)14-16-30(34)35/h11-13,15,17,19-21,28,33,36H,7-10,14,16,18,22H2,1-6H3,(H,34,35)/b19-17+
InChIKeyFRFYEYZKDCBKJZ-HTXNQAPBSA-N
MW510.72 g/mol
LogP6.97
Rot. Bonds15

About 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid

5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid (PubChem CID 69334826) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
PubChem CID69334826
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
SMILESCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C32H46O5/c1-7-18-31(36,8-2)19-17-25-11-12-26(20-23(25)5)32(9-3,10-4)27-13-15-29(24(6)21-27)37-22-28(33)14-16-30(34)35/h11-13,15,17,19-21,28,33,36H,7-10,14,16,18,22H2,1-6H3,(H,34,35)/b19-17+
InChIKeyFRFYEYZKDCBKJZ-HTXNQAPBSA-N
XLogP6.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
(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
ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
CID 143107057
(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
(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462974
(4R)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462975
(5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483424
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 58598602
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
CID 69335317
(4S)-5-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 58598451
(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid
CID 11685514
(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 57432991

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The IUPAC name of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid (CID 69334826) is 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid.
What is the SMILES notation for 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The canonical SMILES for 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid is CCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)c(C)c2)cc1C)CC.
What is the InChIKey of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The InChIKey is FRFYEYZKDCBKJZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C32H46O5/c1-7-18-31(36,8-2)19-17-25-11-12-26(20-23(25)5)32(9-3,10-4)27-13-15-29(24(6)21-27)37-22-28(33)14-16-30(34)35/h11-13,15,17,19-21,28,33,36H,7-10,14,16,18,22H2,1-6H3,(H,34,35)/b19-17+.
What are the key properties of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid has a molecular weight of 510.72 g/mol, XLogP of 6.97, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid is sourced from PubChem (CID 69334826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).