1-[butoxy(methyl)phosphoryl]-3-methylbutane

C10H23O2P — CID 167231127

IUPAC1-[butoxy(methyl)phosphoryl]-3-methylbutane
SMILESCCCCOP(C)(=O)CCC(C)C
InChIInChI=1S/C10H23O2P/c1-5-6-8-12-13(4,11)9-7-10(2)3/h10H,5-9H2,1-4H3
InChIKeyKEIMANITLDCKHN-UHFFFAOYSA-N
MW206.27 g/mol
LogP3.76
Rot. Bonds7

About 1-[butoxy(methyl)phosphoryl]-3-methylbutane

1-[butoxy(methyl)phosphoryl]-3-methylbutane (PubChem CID 167231127) has the molecular formula C10H23O2P and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-[butoxy(methyl)phosphoryl]-3-methylbutane.

Molecular Properties

Compound Name1-[butoxy(methyl)phosphoryl]-3-methylbutane
PubChem CID167231127
Molecular FormulaC10H23O2P
Molecular Weight206.27 g/mol
Exact Mass206.14
IUPAC Name1-[butoxy(methyl)phosphoryl]-3-methylbutane
SMILESCCCCOP(C)(=O)CCC(C)C
InChIInChI=1S/C10H23O2P/c1-5-6-8-12-13(4,11)9-7-10(2)3/h10H,5-9H2,1-4H3
InChIKeyKEIMANITLDCKHN-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(methyl)phosphoryl]-3-methylbutane?
The IUPAC name of 1-[butoxy(methyl)phosphoryl]-3-methylbutane (CID 167231127) is 1-[butoxy(methyl)phosphoryl]-3-methylbutane.
What is the SMILES notation for 1-[butoxy(methyl)phosphoryl]-3-methylbutane?
The canonical SMILES for 1-[butoxy(methyl)phosphoryl]-3-methylbutane is CCCCOP(C)(=O)CCC(C)C.
What is the InChIKey of 1-[butoxy(methyl)phosphoryl]-3-methylbutane?
The InChIKey is KEIMANITLDCKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O2P/c1-5-6-8-12-13(4,11)9-7-10(2)3/h10H,5-9H2,1-4H3.
What are the key properties of 1-[butoxy(methyl)phosphoryl]-3-methylbutane?
1-[butoxy(methyl)phosphoryl]-3-methylbutane has a molecular weight of 206.27 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(methyl)phosphoryl]-3-methylbutane is sourced from PubChem (CID 167231127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).