1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane

C12H25O3P — CID 11172694

IUPAC1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(C=C(C)C)OCCCC
InChIInChI=1S/C12H25O3P/c1-5-7-9-14-16(13,11-12(3)4)15-10-8-6-2/h11H,5-10H2,1-4H3
InChIKeyMYIGZWOAVZBEGM-UHFFFAOYSA-N
MW248.30 g/mol
LogP4.74
Rot. Bonds9

About 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane

1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane (PubChem CID 11172694) has the molecular formula C12H25O3P and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane
PubChem CID11172694
Molecular FormulaC12H25O3P
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(C=C(C)C)OCCCC
InChIInChI=1S/C12H25O3P/c1-5-7-9-14-16(13,11-12(3)4)15-10-8-6-2/h11H,5-10H2,1-4H3
InChIKeyMYIGZWOAVZBEGM-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane?
The IUPAC name of 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane (CID 11172694) is 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane is CCCCOP(=O)(C=C(C)C)OCCCC.
What is the InChIKey of 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane?
The InChIKey is MYIGZWOAVZBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O3P/c1-5-7-9-14-16(13,11-12(3)4)15-10-8-6-2/h11H,5-10H2,1-4H3.
What are the key properties of 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane?
1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane has a molecular weight of 248.30 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane is sourced from PubChem (CID 11172694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).