butyl 3-[methoxy(phenyl)phosphoryl]propanoate

C14H21O4P — CID 139662468

IUPACbutyl 3-[methoxy(phenyl)phosphoryl]propanoate
SMILESCCCCOC(=O)CCP(=O)(OC)c1ccccc1
InChIInChI=1S/C14H21O4P/c1-3-4-11-18-14(15)10-12-19(16,17-2)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyPDMXRMQCOTZKPH-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.97
Rot. Bonds8

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

butyl 3-[methoxy(phenyl)phosphoryl]propanoate (PubChem CID 139662468) has the molecular formula C14H21O4P and a molecular weight of 284.29 g/mol. Its IUPAC name is butyl 3-[methoxy(phenyl)phosphoryl]propanoate.

Molecular Properties

Compound Namebutyl 3-[methoxy(phenyl)phosphoryl]propanoate
PubChem CID139662468
Molecular FormulaC14H21O4P
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namebutyl 3-[methoxy(phenyl)phosphoryl]propanoate
SMILESCCCCOC(=O)CCP(=O)(OC)c1ccccc1
InChIInChI=1S/C14H21O4P/c1-3-4-11-18-14(15)10-12-19(16,17-2)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyPDMXRMQCOTZKPH-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[methoxy(phenyl)phosphoryl]propanoate?
The IUPAC name of butyl 3-[methoxy(phenyl)phosphoryl]propanoate (CID 139662468) is butyl 3-[methoxy(phenyl)phosphoryl]propanoate.
What is the SMILES notation for butyl 3-[methoxy(phenyl)phosphoryl]propanoate?
The canonical SMILES for butyl 3-[methoxy(phenyl)phosphoryl]propanoate is CCCCOC(=O)CCP(=O)(OC)c1ccccc1.
What is the InChIKey of butyl 3-[methoxy(phenyl)phosphoryl]propanoate?
The InChIKey is PDMXRMQCOTZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4P/c1-3-4-11-18-14(15)10-12-19(16,17-2)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of butyl 3-[methoxy(phenyl)phosphoryl]propanoate?
butyl 3-[methoxy(phenyl)phosphoryl]propanoate has a molecular weight of 284.29 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[methoxy(phenyl)phosphoryl]propanoate is sourced from PubChem (CID 139662468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).