1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene

C18H29O3P — CID 89257780

IUPAC1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene
SMILESCCOP(=O)(CCC1CC[C@H](c2ccc(C)cc2)C1)OCC
InChIInChI=1S/C18H29O3P/c1-4-20-22(19,21-5-2)13-12-16-8-11-18(14-16)17-9-6-15(3)7-10-17/h6-7,9-10,16,18H,4-5,8,11-14H2,1-3H3/t16?,18-/m0/s1
InChIKeyQEXFRZPOYIERJZ-DAFXYXGESA-N
MW324.40 g/mol
LogP5.53
Rot. Bonds8

About 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene

1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene (PubChem CID 89257780) has the molecular formula C18H29O3P and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene
PubChem CID89257780
Molecular FormulaC18H29O3P
Molecular Weight324.40 g/mol
Exact Mass324.19
IUPAC Name1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene
SMILESCCOP(=O)(CCC1CC[C@H](c2ccc(C)cc2)C1)OCC
InChIInChI=1S/C18H29O3P/c1-4-20-22(19,21-5-2)13-12-16-8-11-18(14-16)17-9-6-15(3)7-10-17/h6-7,9-10,16,18H,4-5,8,11-14H2,1-3H3/t16?,18-/m0/s1
InChIKeyQEXFRZPOYIERJZ-DAFXYXGESA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.40
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene?
The IUPAC name of 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene (CID 89257780) is 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene?
The canonical SMILES for 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene is CCOP(=O)(CCC1CC[C@H](c2ccc(C)cc2)C1)OCC.
What is the InChIKey of 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene?
The InChIKey is QEXFRZPOYIERJZ-DAFXYXGESA-N. The full InChI is InChI=1S/C18H29O3P/c1-4-20-22(19,21-5-2)13-12-16-8-11-18(14-16)17-9-6-15(3)7-10-17/h6-7,9-10,16,18H,4-5,8,11-14H2,1-3H3/t16?,18-/m0/s1.
What are the key properties of 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene?
1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene has a molecular weight of 324.40 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene is sourced from PubChem (CID 89257780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).