(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol

C9H21O4P — CID 10944092

IUPAC(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
SMILESCCOP(=O)(OCC)[C@H](O)CC(C)C
InChIInChI=1S/C9H21O4P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h8-10H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyKGWVUOHVWZFPTK-VIFPVBQESA-N
MW224.24 g/mol
LogP2.62
Rot. Bonds7

About (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol

(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol (PubChem CID 10944092) has the molecular formula C9H21O4P and a molecular weight of 224.24 g/mol. Its IUPAC name is (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
PubChem CID10944092
Molecular FormulaC9H21O4P
Molecular Weight224.24 g/mol
Exact Mass224.12
IUPAC Name(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
SMILESCCOP(=O)(OCC)[C@H](O)CC(C)C
InChIInChI=1S/C9H21O4P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h8-10H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyKGWVUOHVWZFPTK-VIFPVBQESA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol?
The IUPAC name of (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol (CID 10944092) is (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol.
What is the SMILES notation for (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol?
The canonical SMILES for (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol is CCOP(=O)(OCC)[C@H](O)CC(C)C.
What is the InChIKey of (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol?
The InChIKey is KGWVUOHVWZFPTK-VIFPVBQESA-N. The full InChI is InChI=1S/C9H21O4P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h8-10H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol?
(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol has a molecular weight of 224.24 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol is sourced from PubChem (CID 10944092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).