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

C25H39O4P — CID 174386724

IUPAC4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane
SMILESCCCCC(CC)CC(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.O=P
InChIInChI=1S/C25H38O3.HOP/c1-6-8-11-20(7-2)16-21(24(27)28)25(12-9-10-13-25)23(26)22-18(4)14-17(3)15-19(22)5;1-2/h14-15,20-21H,6-13,16H2,1-5H3,(H,27,28);2H
InChIKeyUXVAZWDWEPJZKR-UHFFFAOYSA-N
MW434.56 g/mol
LogP7.14
Rot. Bonds10

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

4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane (PubChem CID 174386724) has the molecular formula C25H39O4P and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane.

Molecular Properties

Compound Name4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane
PubChem CID174386724
Molecular FormulaC25H39O4P
Molecular Weight434.56 g/mol
Exact Mass434.26
IUPAC Name4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane
SMILESCCCCC(CC)CC(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.O=P
InChIInChI=1S/C25H38O3.HOP/c1-6-8-11-20(7-2)16-21(24(27)28)25(12-9-10-13-25)23(26)22-18(4)14-17(3)15-19(22)5;1-2/h14-15,20-21H,6-13,16H2,1-5H3,(H,27,28);2H
InChIKeyUXVAZWDWEPJZKR-UHFFFAOYSA-N
XLogP7.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
CID 174387002
3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
CID 158555018
4-ethyl-2-[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl]octanoic acid
CID 160939367
3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
CID 174400566
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194836
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)cyclohexyl]phosphanium
CID 173194990
3-ethyl-N-methyl-1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 115805825
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
CID 116922390
[(1R)-1-[(2R,5R)-5-[(1R)-1-(2,4,6-trimethylbenzoyl)oxypentyl]oxolan-2-yl]pentyl] 2,4,6-trimethylbenzoate
CID 10369943

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane?
The IUPAC name of 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane (CID 174386724) is 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane.
What is the SMILES notation for 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane?
The canonical SMILES for 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane is CCCCC(CC)CC(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.O=P.
What is the InChIKey of 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane?
The InChIKey is UXVAZWDWEPJZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3.HOP/c1-6-8-11-20(7-2)16-21(24(27)28)25(12-9-10-13-25)23(26)22-18(4)14-17(3)15-19(22)5;1-2/h14-15,20-21H,6-13,16H2,1-5H3,(H,27,28);2H.
What are the key properties of 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane?
4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane has a molecular weight of 434.56 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane is sourced from PubChem (CID 174386724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).