1-dimethoxyphosphorylheptan-2-one;methyl hexanoate

C16H33O6P — CID 121271648

IUPAC1-dimethoxyphosphorylheptan-2-one;methyl hexanoate
SMILESCCCCCC(=O)CP(=O)(OC)OC.CCCCCC(=O)OC
InChIInChI=1S/C9H19O4P.C7H14O2/c1-4-5-6-7-9(10)8-14(11,12-2)13-3;1-3-4-5-6-7(8)9-2/h4-8H2,1-3H3;3-6H2,1-2H3
InChIKeyYIGHXISAOOQPFK-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.36
Rot. Bonds12

About 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate

1-dimethoxyphosphorylheptan-2-one;methyl hexanoate (PubChem CID 121271648) has the molecular formula C16H33O6P and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate.

Molecular Properties

Compound Name1-dimethoxyphosphorylheptan-2-one;methyl hexanoate
PubChem CID121271648
Molecular FormulaC16H33O6P
Molecular Weight352.41 g/mol
Exact Mass352.20
IUPAC Name1-dimethoxyphosphorylheptan-2-one;methyl hexanoate
SMILESCCCCCC(=O)CP(=O)(OC)OC.CCCCCC(=O)OC
InChIInChI=1S/C9H19O4P.C7H14O2/c1-4-5-6-7-9(10)8-14(11,12-2)13-3;1-3-4-5-6-7(8)9-2/h4-8H2,1-3H3;3-6H2,1-2H3
InChIKeyYIGHXISAOOQPFK-UHFFFAOYSA-N
XLogP4.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
methyl 6-oxoundecanoate
CID 12920411
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 7-oxoicosanoate
CID 86186885
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
(7-methoxy-2,7-dioxoheptyl)phosphonic acid
CID 21497644
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate?
The IUPAC name of 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate (CID 121271648) is 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate.
What is the SMILES notation for 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate?
The canonical SMILES for 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate is CCCCCC(=O)CP(=O)(OC)OC.CCCCCC(=O)OC.
What is the InChIKey of 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate?
The InChIKey is YIGHXISAOOQPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P.C7H14O2/c1-4-5-6-7-9(10)8-14(11,12-2)13-3;1-3-4-5-6-7(8)9-2/h4-8H2,1-3H3;3-6H2,1-2H3.
What are the key properties of 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate?
1-dimethoxyphosphorylheptan-2-one;methyl hexanoate has a molecular weight of 352.41 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylheptan-2-one;methyl hexanoate is sourced from PubChem (CID 121271648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).