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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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).