5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid

C23H28O4 — CID 129109208

IUPAC5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCCCc1cc2c(cc1OCC1C=CC=C(C(=O)O)C1)C(=O)CC2
InChIInChI=1S/C23H28O4/c1-2-3-4-5-8-18-13-17-10-11-21(24)20(17)14-22(18)27-15-16-7-6-9-19(12-16)23(25)26/h6-7,9,13-14,16H,2-5,8,10-12,15H2,1H3,(H,25,26)
InChIKeyMKPWGRCXLVPQBD-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.90
Rot. Bonds9

About 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid

5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 129109208) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID129109208
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCCCc1cc2c(cc1OCC1C=CC=C(C(=O)O)C1)C(=O)CC2
InChIInChI=1S/C23H28O4/c1-2-3-4-5-8-18-13-17-10-11-21(24)20(17)14-22(18)27-15-16-7-6-9-19(12-16)23(25)26/h6-7,9,13-14,16H,2-5,8,10-12,15H2,1H3,(H,25,26)
InChIKeyMKPWGRCXLVPQBD-UHFFFAOYSA-N
XLogP4.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid with MolForge

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Related Compounds

5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate
CID 129109210
4-[(6-hexyl-3-nitroso-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 90688145
5-octyl-2,3-dihydroinden-1-one
CID 67248522
4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid
CID 174501383
4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91383665
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
5,6-diethyl-2,3-dihydroinden-1-one
CID 22238300
2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
CID 135740037
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993

Frequently Asked Questions

What is the IUPAC name of 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid (CID 129109208) is 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid is CCCCCCc1cc2c(cc1OCC1C=CC=C(C(=O)O)C1)C(=O)CC2.
What is the InChIKey of 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is MKPWGRCXLVPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-2-3-4-5-8-18-13-17-10-11-21(24)20(17)14-22(18)27-15-16-7-6-9-19(12-16)23(25)26/h6-7,9,13-14,16H,2-5,8,10-12,15H2,1H3,(H,25,26).
What are the key properties of 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid?
5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 368.47 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxymethyl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 129109208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).