butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate

C14H29O6P — CID 90756481

IUPACbutyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
SMILESCCCCOC(=O)[C@@H](OCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C14H29O6P/c1-5-9-11-17-13(15)14(18-12-10-6-2)21(16,19-7-3)20-8-4/h14H,5-12H2,1-4H3/t14-/m0/s1
InChIKeySAAFWYPCKBPLFY-AWEZNQCLSA-N
MW324.35 g/mol
LogP3.74
Rot. Bonds13

About butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate

butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate (PubChem CID 90756481) has the molecular formula C14H29O6P and a molecular weight of 324.35 g/mol. Its IUPAC name is butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Namebutyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
PubChem CID90756481
Molecular FormulaC14H29O6P
Molecular Weight324.35 g/mol
Exact Mass324.17
IUPAC Namebutyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
SMILESCCCCOC(=O)[C@@H](OCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C14H29O6P/c1-5-9-11-17-13(15)14(18-12-10-6-2)21(16,19-7-3)20-8-4/h14H,5-12H2,1-4H3/t14-/m0/s1
InChIKeySAAFWYPCKBPLFY-AWEZNQCLSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.74
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'}

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Related Compounds

2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
butyl (E)-2-diethoxyphosphorylpent-3-enoate
CID 101252740
4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal
CID 15178534
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
CID 86602493
ethyl 2-butoxy-3-oxobutanoate
CID 87813852
butyl 2,2-dipropoxyacetate
CID 139936531
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
butyl 2-butoxy-3-hydroxybutanoate
CID 87978706
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
butyl 2-diethoxyphosphoryl-2-methylpropanoate
CID 89247913

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate?
The IUPAC name of butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate (CID 90756481) is butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate.
What is the SMILES notation for butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate?
The canonical SMILES for butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate is CCCCOC(=O)[C@@H](OCCCC)P(=O)(OCC)OCC.
What is the InChIKey of butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate?
The InChIKey is SAAFWYPCKBPLFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H29O6P/c1-5-9-11-17-13(15)14(18-12-10-6-2)21(16,19-7-3)20-8-4/h14H,5-12H2,1-4H3/t14-/m0/s1.
What are the key properties of butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate?
butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate has a molecular weight of 324.35 g/mol, XLogP of 3.74, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate is sourced from PubChem (CID 90756481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).