(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one

C15H31O4P — CID 15200871

IUPAC(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one
SMILESCCOP(=O)(CC(CC(=O)C(C)(C)C)C(C)C)OCC
InChIInChI=1S/C15H31O4P/c1-8-18-20(17,19-9-2)11-13(12(3)4)10-14(16)15(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeyQZQATBSMFQUNQJ-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.53
Rot. Bonds9

About (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one

(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one (PubChem CID 15200871) has the molecular formula C15H31O4P and a molecular weight of 306.38 g/mol. Its IUPAC name is (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one.

Molecular Properties

Compound Name(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one
PubChem CID15200871
Molecular FormulaC15H31O4P
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one
SMILESCCOP(=O)(CC(CC(=O)C(C)(C)C)C(C)C)OCC
InChIInChI=1S/C15H31O4P/c1-8-18-20(17,19-9-2)11-13(12(3)4)10-14(16)15(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeyQZQATBSMFQUNQJ-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
CID 159081424
1-diethoxyphosphoryl-2-methylhexan-3-one
CID 102517831
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
3-[ethoxy(ethyl)phosphoryl]oxy-2,2-dimethylbutane
CID 170850874
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
CID 132563183
1,1,2-tris(diethoxyphosphoryl)ethane
CID 10160299
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
N-(diethoxyphosphorylmethyl)propan-2-amine
CID 12633666
(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
CID 10399064

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one?
The IUPAC name of (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one (CID 15200871) is (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one.
What is the SMILES notation for (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one?
The canonical SMILES for (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one is CCOP(=O)(CC(CC(=O)C(C)(C)C)C(C)C)OCC.
What is the InChIKey of (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one?
The InChIKey is QZQATBSMFQUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31O4P/c1-8-18-20(17,19-9-2)11-13(12(3)4)10-14(16)15(5,6)7/h12-13H,8-11H2,1-7H3.
What are the key properties of (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one?
(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one has a molecular weight of 306.38 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one is sourced from PubChem (CID 15200871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).