ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate

C17H23O2P — CID 143533135

IUPACethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate
SMILESCC.COC(=O)c1ccc(C#CC2CCCC2)cc1P
InChIInChI=1S/C15H17O2P.C2H6/c1-17-15(16)13-9-8-12(10-14(13)18)7-6-11-4-2-3-5-11;1-2/h8-11H,2-5,18H2,1H3;1-2H3
InChIKeyKMDZNZXJAUGRRM-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.54
Rot. Bonds1

About ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate

ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate (PubChem CID 143533135) has the molecular formula C17H23O2P and a molecular weight of 290.34 g/mol. Its IUPAC name is ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate
PubChem CID143533135
Molecular FormulaC17H23O2P
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nameethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate
SMILESCC.COC(=O)c1ccc(C#CC2CCCC2)cc1P
InChIInChI=1S/C15H17O2P.C2H6/c1-17-15(16)13-9-8-12(10-14(13)18)7-6-11-4-2-3-5-11;1-2/h8-11H,2-5,18H2,1H3;1-2H3
InChIKeyKMDZNZXJAUGRRM-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175
methyl 2-phosphanylbenzoate
CID 156736008
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
5-(2-cyclopentylethynyl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 166636388
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate
CID 19007686
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate
CID 71005929
(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
CID 54651164
methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
CID 166558967
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate?
The IUPAC name of ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate (CID 143533135) is ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate.
What is the SMILES notation for ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate?
The canonical SMILES for ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate is CC.COC(=O)c1ccc(C#CC2CCCC2)cc1P.
What is the InChIKey of ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate?
The InChIKey is KMDZNZXJAUGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O2P.C2H6/c1-17-15(16)13-9-8-12(10-14(13)18)7-6-11-4-2-3-5-11;1-2/h8-11H,2-5,18H2,1H3;1-2H3.
What are the key properties of ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate?
ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate has a molecular weight of 290.34 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate is sourced from PubChem (CID 143533135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).