6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid

C22H32N4O5 — CID 15614875

IUPAC6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
SMILESCCCc1c(OCCCCc2nnn(CCCCCC(=O)O)n2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32N4O5/c1-3-9-18-19(13-12-17(16(2)27)22(18)30)31-15-8-6-10-20-23-25-26(24-20)14-7-4-5-11-21(28)29/h12-13,30H,3-11,14-15H2,1-2H3,(H,28,29)
InChIKeyAQRLDNZUIYNWRM-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.58
Rot. Bonds15

About 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid

6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid (PubChem CID 15614875) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
PubChem CID15614875
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
SMILESCCCc1c(OCCCCc2nnn(CCCCCC(=O)O)n2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32N4O5/c1-3-9-18-19(13-12-17(16(2)27)22(18)30)31-15-8-6-10-20-23-25-26(24-20)14-7-4-5-11-21(28)29/h12-13,30H,3-11,14-15H2,1-2H3,(H,28,29)
InChIKeyAQRLDNZUIYNWRM-UHFFFAOYSA-N
XLogP3.58
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
CID 15614926
4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid
CID 15614925
4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid
CID 15614901
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
CID 15614920
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
CID 67864129
CID 67864129
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid
CID 23318397

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid?
The IUPAC name of 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid (CID 15614875) is 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid?
The canonical SMILES for 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid is CCCc1c(OCCCCc2nnn(CCCCCC(=O)O)n2)ccc(C(C)=O)c1O.
What is the InChIKey of 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid?
The InChIKey is AQRLDNZUIYNWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-3-9-18-19(13-12-17(16(2)27)22(18)30)31-15-8-6-10-20-23-25-26(24-20)14-7-4-5-11-21(28)29/h12-13,30H,3-11,14-15H2,1-2H3,(H,28,29).
What are the key properties of 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid?
6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.58, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid is sourced from PubChem (CID 15614875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).