[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid

C20H33O4P — CID 11995898

IUPAC[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(C2CCC(CO)(P(=O)(O)O)C2)cc1
InChIInChI=1S/C20H33O4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-20(15-19,16-21)25(22,23)24/h9-12,19,21H,2-8,13-16H2,1H3,(H2,22,23,24)
InChIKeyXZTUQODEWAHKGP-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.77
Rot. Bonds10

About [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid

[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid (PubChem CID 11995898) has the molecular formula C20H33O4P and a molecular weight of 368.45 g/mol. Its IUPAC name is [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid.

Molecular Properties

Compound Name[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
PubChem CID11995898
Molecular FormulaC20H33O4P
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(C2CCC(CO)(P(=O)(O)O)C2)cc1
InChIInChI=1S/C20H33O4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-20(15-19,16-21)25(22,23)24/h9-12,19,21H,2-8,13-16H2,1H3,(H2,22,23,24)
InChIKeyXZTUQODEWAHKGP-UHFFFAOYSA-N
XLogP4.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
CID 68937152
[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
CID 68939894
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 134956578
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970
[(1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentyl]methanol;trans-methyl (1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentane-1-carboxylate
CID 159219495
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 159372513
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid?
The IUPAC name of [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid (CID 11995898) is [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid.
What is the SMILES notation for [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid?
The canonical SMILES for [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid is CCCCCCCCc1ccc(C2CCC(CO)(P(=O)(O)O)C2)cc1.
What is the InChIKey of [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid?
The InChIKey is XZTUQODEWAHKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-20(15-19,16-21)25(22,23)24/h9-12,19,21H,2-8,13-16H2,1H3,(H2,22,23,24).
What are the key properties of [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid?
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid has a molecular weight of 368.45 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid is sourced from PubChem (CID 11995898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).