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

C33H48O5 — CID 69333921

IUPAC5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
SMILESCCCc1cc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)c(C)c2)ccc1C=CC(O)(CC)CC
InChIInChI=1S/C33H48O5/c1-7-12-26-22-28(14-13-25(26)19-20-32(37,8-2)9-3)33(10-4,11-5)27-15-17-30(24(6)21-27)38-23-29(34)16-18-31(35)36/h13-15,17,19-22,29,34,37H,7-12,16,18,23H2,1-6H3,(H,35,36)
InChIKeyGTKDXPRJKTVKFB-UHFFFAOYSA-N
MW524.74 g/mol
LogP7.22
Rot. Bonds16

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

5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid (PubChem CID 69333921) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
PubChem CID69333921
Molecular FormulaC33H48O5
Molecular Weight524.74 g/mol
Exact Mass524.35
IUPAC Name5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
SMILESCCCc1cc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)c(C)c2)ccc1C=CC(O)(CC)CC
InChIInChI=1S/C33H48O5/c1-7-12-26-22-28(14-13-25(26)19-20-32(37,8-2)9-3)33(10-4,11-5)27-15-17-30(24(6)21-27)38-23-29(34)16-18-31(35)36/h13-15,17,19-22,29,34,37H,7-12,16,18,23H2,1-6H3,(H,35,36)
InChIKeyGTKDXPRJKTVKFB-UHFFFAOYSA-N
XLogP7.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The IUPAC name of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid (CID 69333921) is 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid.
What is the SMILES notation for 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The canonical SMILES for 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid is CCCc1cc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)c(C)c2)ccc1C=CC(O)(CC)CC.
What is the InChIKey of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The InChIKey is GTKDXPRJKTVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O5/c1-7-12-26-22-28(14-13-25(26)19-20-32(37,8-2)9-3)33(10-4,11-5)27-15-17-30(24(6)21-27)38-23-29(34)16-18-31(35)36/h13-15,17,19-22,29,34,37H,7-12,16,18,23H2,1-6H3,(H,35,36).
What are the key properties of 5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid has a molecular weight of 524.74 g/mol, XLogP of 7.22, 16 rotatable bonds, 3 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-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid is sourced from PubChem (CID 69333921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).