butyl 3-[butoxy(methoxy)phosphoryl]propanoate

C12H25O5P — CID 175431818

IUPACbutyl 3-[butoxy(methoxy)phosphoryl]propanoate
SMILESCCCCOC(=O)CCP(=O)(OC)OCCCC
InChIInChI=1S/C12H25O5P/c1-4-6-9-16-12(13)8-11-18(14,15-3)17-10-7-5-2/h4-11H2,1-3H3
InChIKeyRMQVOLDJTZWXGH-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.38
Rot. Bonds11

About butyl 3-[butoxy(methoxy)phosphoryl]propanoate

butyl 3-[butoxy(methoxy)phosphoryl]propanoate (PubChem CID 175431818) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is butyl 3-[butoxy(methoxy)phosphoryl]propanoate.

Molecular Properties

Compound Namebutyl 3-[butoxy(methoxy)phosphoryl]propanoate
PubChem CID175431818
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Namebutyl 3-[butoxy(methoxy)phosphoryl]propanoate
SMILESCCCCOC(=O)CCP(=O)(OC)OCCCC
InChIInChI=1S/C12H25O5P/c1-4-6-9-16-12(13)8-11-18(14,15-3)17-10-7-5-2/h4-11H2,1-3H3
InChIKeyRMQVOLDJTZWXGH-UHFFFAOYSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
ethyl 3-didodecoxyphosphorylpropanoate
CID 87376118
butyl 4-diethoxyphosphorylbutanoate
CID 90341403
butyl 2-dipropoxyphosphorylacetate
CID 90341497
butyl 4-diethoxyphosphoryloxybutanoate
CID 169311799
1-[decyl(methoxy)phosphoryl]oxydecane
CID 174626328
3-dibutoxyphosphorylpropyl acetate
CID 13088440
1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane
CID 23044732
butyl 3-[methoxy(phenyl)phosphoryl]propanoate
CID 139662468
dibutyl heptadecanedioate
CID 87117348
butyl 8-methoxyoctanoate
CID 155647547
10-[hydroxy(10-pentanoyloxydecoxy)phosphoryl]oxydecyl pentanoate
CID 139925196

Frequently Asked Questions

What is the IUPAC name of butyl 3-[butoxy(methoxy)phosphoryl]propanoate?
The IUPAC name of butyl 3-[butoxy(methoxy)phosphoryl]propanoate (CID 175431818) is butyl 3-[butoxy(methoxy)phosphoryl]propanoate.
What is the SMILES notation for butyl 3-[butoxy(methoxy)phosphoryl]propanoate?
The canonical SMILES for butyl 3-[butoxy(methoxy)phosphoryl]propanoate is CCCCOC(=O)CCP(=O)(OC)OCCCC.
What is the InChIKey of butyl 3-[butoxy(methoxy)phosphoryl]propanoate?
The InChIKey is RMQVOLDJTZWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-4-6-9-16-12(13)8-11-18(14,15-3)17-10-7-5-2/h4-11H2,1-3H3.
What are the key properties of butyl 3-[butoxy(methoxy)phosphoryl]propanoate?
butyl 3-[butoxy(methoxy)phosphoryl]propanoate has a molecular weight of 280.30 g/mol, XLogP of 3.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[butoxy(methoxy)phosphoryl]propanoate is sourced from PubChem (CID 175431818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).