1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one

C10H21O3P — CID 168722205

IUPAC1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one
SMILESCCOP(=O)(CC(=O)C(C)C)C(C)C
InChIInChI=1S/C10H21O3P/c1-6-13-14(12,9(4)5)7-10(11)8(2)3/h8-9H,6-7H2,1-5H3
InChIKeyHFIPHITVCGCEKS-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.93
Rot. Bonds6

About 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one

1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one (PubChem CID 168722205) has the molecular formula C10H21O3P and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one
PubChem CID168722205
Molecular FormulaC10H21O3P
Molecular Weight220.25 g/mol
Exact Mass220.12
IUPAC Name1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one
SMILESCCOP(=O)(CC(=O)C(C)C)C(C)C
InChIInChI=1S/C10H21O3P/c1-6-13-14(12,9(4)5)7-10(11)8(2)3/h8-9H,6-7H2,1-5H3
InChIKeyHFIPHITVCGCEKS-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloroethyl(ethoxy)phosphoryl]propane
CID 71392643
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
2-methylpropanamide;triethyl phosphate
CID 155316510
[ethoxy(hydroxy)phosphoryl] 2-methylpropanoate
CID 175292316
N-(1-diethoxyphosphorylethyl)-2-methylpropanamide
CID 118391289
ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate
CID 117062355
(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
CID 10944092
2-[ethoxy(methyl)phosphoryl]propanoic acid
CID 87306109
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
3-[ethoxy(methyl)phosphoryl]butan-2-one
CID 88588834
[ethoxy(methyl)phosphoryl]formamide
CID 174260075
1-diethoxyphosphoryl-2-methylhexan-3-one
CID 102517831

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one?
The IUPAC name of 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one (CID 168722205) is 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one?
The canonical SMILES for 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one is CCOP(=O)(CC(=O)C(C)C)C(C)C.
What is the InChIKey of 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one?
The InChIKey is HFIPHITVCGCEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O3P/c1-6-13-14(12,9(4)5)7-10(11)8(2)3/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one?
1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one has a molecular weight of 220.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one is sourced from PubChem (CID 168722205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).