oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid

C22H33O4P — CID 174387002

IUPACoxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.O=P
InChIInChI=1S/C22H32O3.HOP/c1-5-6-7-10-18(21(24)25)22(11-8-9-12-22)20(23)19-16(3)13-15(2)14-17(19)4;1-2/h13-14,18H,5-12H2,1-4H3,(H,24,25);2H
InChIKeyQDIBVKMIYAHWRV-UHFFFAOYSA-N
MW392.48 g/mol
LogP6.11
Rot. Bonds8

About oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid

oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid (PubChem CID 174387002) has the molecular formula C22H33O4P and a molecular weight of 392.48 g/mol. Its IUPAC name is oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Nameoxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
PubChem CID174387002
Molecular FormulaC22H33O4P
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Nameoxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.O=P
InChIInChI=1S/C22H32O3.HOP/c1-5-6-7-10-18(21(24)25)22(11-8-9-12-22)20(23)19-16(3)13-15(2)14-17(19)4;1-2/h13-14,18H,5-12H2,1-4H3,(H,24,25);2H
InChIKeyQDIBVKMIYAHWRV-UHFFFAOYSA-N
XLogP6.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane
CID 174386724
3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
CID 158555018
3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
CID 174400566
hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 174400594
2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid
CID 159234446
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194836
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]phosphanium
CID 173194990
3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
CID 116922390
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
2-methylpropyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194882
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626
2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium
CID 159044686

Frequently Asked Questions

What is the IUPAC name of oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid?
The IUPAC name of oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid (CID 174387002) is oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid?
The canonical SMILES for oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid is CCCCCC(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.O=P.
What is the InChIKey of oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid?
The InChIKey is QDIBVKMIYAHWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3.HOP/c1-5-6-7-10-18(21(24)25)22(11-8-9-12-22)20(23)19-16(3)13-15(2)14-17(19)4;1-2/h13-14,18H,5-12H2,1-4H3,(H,24,25);2H.
What are the key properties of oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid?
oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid has a molecular weight of 392.48 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 174387002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).