5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid

C31H42O8 — CID 70449433

IUPAC5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid
SMILESCC(=O)c1ccc(OCCCCCOc2ccccc2C(CCCC(=O)O)CCCC(=O)O)c(C(C)CO)c1
InChIInChI=1S/C31H42O8/c1-22(21-32)27-20-25(23(2)33)16-17-29(27)39-19-7-3-6-18-38-28-13-5-4-12-26(28)24(10-8-14-30(34)35)11-9-15-31(36)37/h4-5,12-13,16-17,20,22,24,32H,3,6-11,14-15,18-19,21H2,1-2H3,(H,34,35)(H,36,37)
InChIKeySWFGTNZDEUDZKJ-UHFFFAOYSA-N
MW542.67 g/mol
LogP6.21
Rot. Bonds20

About 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid

5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid (PubChem CID 70449433) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid.

Molecular Properties

Compound Name5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid
PubChem CID70449433
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid
SMILESCC(=O)c1ccc(OCCCCCOc2ccccc2C(CCCC(=O)O)CCCC(=O)O)c(C(C)CO)c1
InChIInChI=1S/C31H42O8/c1-22(21-32)27-20-25(23(2)33)16-17-29(27)39-19-7-3-6-18-38-28-13-5-4-12-26(28)24(10-8-14-30(34)35)11-9-15-31(36)37/h4-5,12-13,16-17,20,22,24,32H,3,6-11,14-15,18-19,21H2,1-2H3,(H,34,35)(H,36,37)
InChIKeySWFGTNZDEUDZKJ-UHFFFAOYSA-N
XLogP6.21
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-5-(2-ethoxyphenyl)pentanoic acid
CID 82367142
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
5-(5-fluoro-2-methoxyphenyl)hexanoic acid
CID 112512385
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
7-(2-methylphenoxy)heptanoic acid
CID 92930643
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid
CID 174335614
4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid
CID 67899443
4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid
CID 122001770
8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
CID 11645813

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid?
The IUPAC name of 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid (CID 70449433) is 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid.
What is the SMILES notation for 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid?
The canonical SMILES for 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid is CC(=O)c1ccc(OCCCCCOc2ccccc2C(CCCC(=O)O)CCCC(=O)O)c(C(C)CO)c1.
What is the InChIKey of 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid?
The InChIKey is SWFGTNZDEUDZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O8/c1-22(21-32)27-20-25(23(2)33)16-17-29(27)39-19-7-3-6-18-38-28-13-5-4-12-26(28)24(10-8-14-30(34)35)11-9-15-31(36)37/h4-5,12-13,16-17,20,22,24,32H,3,6-11,14-15,18-19,21H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid?
5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid has a molecular weight of 542.67 g/mol, XLogP of 6.21, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid is sourced from PubChem (CID 70449433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).