ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde

C19H31O7PS — CID 91139284

IUPACethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde
SMILESCCOC(=O)C(CC)P(=O)(OCC)OCC.COc1cc(C=O)ccc1SC
InChIInChI=1S/C10H21O5P.C9H10O2S/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4;1-11-8-5-7(6-10)3-4-9(8)12-2/h9H,5-8H2,1-4H3;3-6H,1-2H3
InChIKeyNPGKKGVREXUSSQ-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.82
Rot. Bonds11

About ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde

ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde (PubChem CID 91139284) has the molecular formula C19H31O7PS and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde
PubChem CID91139284
Molecular FormulaC19H31O7PS
Molecular Weight434.49 g/mol
Exact Mass434.15
IUPAC Nameethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde
SMILESCCOC(=O)C(CC)P(=O)(OCC)OCC.COc1cc(C=O)ccc1SC
InChIInChI=1S/C10H21O5P.C9H10O2S/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4;1-11-8-5-7(6-10)3-4-9(8)12-2/h9H,5-8H2,1-4H3;3-6H,1-2H3
InChIKeyNPGKKGVREXUSSQ-UHFFFAOYSA-N
XLogP4.82
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate
CID 2184151
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
CID 75940898
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
CID 28744661
ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate
CID 64662755
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde?
The IUPAC name of ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde (CID 91139284) is ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde?
The canonical SMILES for ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde is CCOC(=O)C(CC)P(=O)(OCC)OCC.COc1cc(C=O)ccc1SC.
What is the InChIKey of ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde?
The InChIKey is NPGKKGVREXUSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P.C9H10O2S/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4;1-11-8-5-7(6-10)3-4-9(8)12-2/h9H,5-8H2,1-4H3;3-6H,1-2H3.
What are the key properties of ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde?
ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde has a molecular weight of 434.49 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 91139284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).