ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate

C32H46O6P2 — CID 161203197

IUPACethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#CCCPOC)cc1C.CCOC(=O)c1c(C)cc(CCCCPOC)cc1C
InChIInChI=1S/C16H25O3P.C16H21O3P/c2*1-5-19-16(17)15-12(2)10-14(11-13(15)3)8-6-7-9-20-18-4/h10-11,20H,5-9H2,1-4H3;10-11,20H,5,7,9H2,1-4H3
InChIKeyUVGIHKUBJMMXBR-UHFFFAOYSA-N
MW588.66 g/mol
LogP7.50
Rot. Bonds13

About ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate

ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate (PubChem CID 161203197) has the molecular formula C32H46O6P2 and a molecular weight of 588.66 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
PubChem CID161203197
Molecular FormulaC32H46O6P2
Molecular Weight588.66 g/mol
Exact Mass588.28
IUPAC Nameethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#CCCPOC)cc1C.CCOC(=O)c1c(C)cc(CCCCPOC)cc1C
InChIInChI=1S/C16H25O3P.C16H21O3P/c2*1-5-19-16(17)15-12(2)10-14(11-13(15)3)8-6-7-9-20-18-4/h10-11,20H,5-9H2,1-4H3;10-11,20H,5,7,9H2,1-4H3
InChIKeyUVGIHKUBJMMXBR-UHFFFAOYSA-N
XLogP7.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate with MolForge

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Related Compounds

ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
CID 58304750
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
methyl 11-(11,20,25,34,39-pentadodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate
CID 102377643
ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate
CID 90388822
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate
CID 10719366
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate
CID 10625322
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate
CID 71012517
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
The IUPAC name of ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate (CID 161203197) is ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate.
What is the SMILES notation for ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
The canonical SMILES for ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate is CCOC(=O)c1c(C)cc(C#CCCPOC)cc1C.CCOC(=O)c1c(C)cc(CCCCPOC)cc1C.
What is the InChIKey of ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
The InChIKey is UVGIHKUBJMMXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O3P.C16H21O3P/c2*1-5-19-16(17)15-12(2)10-14(11-13(15)3)8-6-7-9-20-18-4/h10-11,20H,5-9H2,1-4H3;10-11,20H,5,7,9H2,1-4H3.
What are the key properties of ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate has a molecular weight of 588.66 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphosphanylbutyl)-2,6-dimethylbenzoate;ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate is sourced from PubChem (CID 161203197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).