4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid

C19H27NO4 — CID 90688145

IUPAC4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
SMILESCCCCCCc1cc2c(cc1OCCCC(=O)O)C(N=O)CC2
InChIInChI=1S/C19H27NO4/c1-2-3-4-5-7-15-12-14-9-10-17(20-23)16(14)13-18(15)24-11-6-8-19(21)22/h12-13,17H,2-11H2,1H3,(H,21,22)
InChIKeyWWSCATQYCBIENN-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.81
Rot. Bonds11

About 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid

4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid (PubChem CID 90688145) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
PubChem CID90688145
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
SMILESCCCCCCc1cc2c(cc1OCCCC(=O)O)C(N=O)CC2
InChIInChI=1S/C19H27NO4/c1-2-3-4-5-7-15-12-14-9-10-17(20-23)16(14)13-18(15)24-11-6-8-19(21)22/h12-13,17H,2-11H2,1H3,(H,21,22)
InChIKeyWWSCATQYCBIENN-UHFFFAOYSA-N
XLogP4.81
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364
11-(2-hexyl-5-hydroxyphenoxy)undecanoic acid
CID 68915235
4-(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 166126162
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 117340504
2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
CID 102099370
5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid
CID 129109208

Frequently Asked Questions

What is the IUPAC name of 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid?
The IUPAC name of 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid (CID 90688145) is 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid is CCCCCCc1cc2c(cc1OCCCC(=O)O)C(N=O)CC2.
What is the InChIKey of 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid?
The InChIKey is WWSCATQYCBIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-3-4-5-7-15-12-14-9-10-17(20-23)16(14)13-18(15)24-11-6-8-19(21)22/h12-13,17H,2-11H2,1H3,(H,21,22).
What are the key properties of 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid?
4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid has a molecular weight of 333.43 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid is sourced from PubChem (CID 90688145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).