4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid

C24H35O5P — CID 23541232

IUPAC4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CC(C2CCCCC2)CC1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C24H35O5P/c25-23(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)21-15-20(16-22(21)24(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-22H,2,5-8,11-17H2,(H,26,27)(H,28,29)
InChIKeyYVNFESQCEUGIMK-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.16
Rot. Bonds10

About 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid

4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid (PubChem CID 23541232) has the molecular formula C24H35O5P and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid
PubChem CID23541232
Molecular FormulaC24H35O5P
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Name4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CC(C2CCCCC2)CC1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C24H35O5P/c25-23(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)21-15-20(16-22(21)24(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-22H,2,5-8,11-17H2,(H,26,27)(H,28,29)
InChIKeyYVNFESQCEUGIMK-UHFFFAOYSA-N
XLogP5.16
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
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

(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 71316970
4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 12962084
[2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 57014661
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962878
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
(2R,4R)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 163285051
7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136851
[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 57297749
sodium;(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;hydride
CID 172995816
4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene
CID 71417035
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
CID 54377073

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid (CID 23541232) is 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid is O=C(O)C1CC(C2CCCCC2)CC1C(=O)CP(=O)(O)CCCCc1ccccc1.
What is the InChIKey of 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid?
The InChIKey is YVNFESQCEUGIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O5P/c25-23(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)21-15-20(16-22(21)24(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-22H,2,5-8,11-17H2,(H,26,27)(H,28,29).
What are the key properties of 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid?
4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 23541232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).