(2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one

C10H19O4P — CID 134920505

IUPAC(2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one
SMILESC=CC[C@H](C)C(=O)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O4P/c1-5-8-9(4)10(11)15(12,13-6-2)14-7-3/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyUQHGPDAWSHXIJO-VIFPVBQESA-N
MW234.23 g/mol
LogP2.99
Rot. Bonds8

About (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one

(2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one (PubChem CID 134920505) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one
PubChem CID134920505
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Name(2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one
SMILESC=CC[C@H](C)C(=O)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O4P/c1-5-8-9(4)10(11)15(12,13-6-2)14-7-3/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyUQHGPDAWSHXIJO-VIFPVBQESA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Diethoxyphosphorylpent-4-en-1-one
CID 12966350
(E)-1-diethoxyphosphoryl-4-methylpent-1-ene
CID 13291223
1-Di(propan-2-yloxy)phosphorylpent-4-en-1-one
CID 85897993
(2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one
CID 134920632
(2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one
CID 134920633
Diethyl 4-methylpent-1-enyl phosphate
CID 134945786
(2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one
CID 134988898
3-[Diethoxyphosphoryl(difluoro)methyl]pent-4-enal
CID 11437150
2-Diethoxyphosphorylpent-4-enal
CID 10513101
Ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate
CID 15207196
(E)-5-diethoxyphosphoryl-2-methylpent-4-enal
CID 58732512
(E)-5-diethoxyphosphorylpent-4-enal
CID 58918268

Frequently Asked Questions

What is the IUPAC name of (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one?
The IUPAC name of (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one (CID 134920505) is (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one.
What is the SMILES notation for (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one?
The canonical SMILES for (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one is C=CC[C@H](C)C(=O)P(=O)(OCC)OCC.
What is the InChIKey of (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one?
The InChIKey is UQHGPDAWSHXIJO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19O4P/c1-5-8-9(4)10(11)15(12,13-6-2)14-7-3/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one?
(2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one has a molecular weight of 234.23 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-diethoxyphosphoryl-2-methylpent-4-en-1-one is sourced from PubChem (CID 134920505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).