3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid

C10H19O7P — CID 54412153

IUPAC3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid
SMILESCCC(C(=O)OC)C(CC)(C(=O)OC)P(=O)(O)O
InChIInChI=1S/C10H19O7P/c1-5-7(8(11)16-3)10(6-2,9(12)17-4)18(13,14)15/h7H,5-6H2,1-4H3,(H2,13,14,15)
InChIKeyVUWVCWHZLOQNHS-UHFFFAOYSA-N
MW282.23 g/mol
LogP0.69
Rot. Bonds6

About 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid

3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid (PubChem CID 54412153) has the molecular formula C10H19O7P and a molecular weight of 282.23 g/mol. Its IUPAC name is 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid.

Molecular Properties

Compound Name3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid
PubChem CID54412153
Molecular FormulaC10H19O7P
Molecular Weight282.23 g/mol
Exact Mass282.09
IUPAC Name3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid
SMILESCCC(C(=O)OC)C(CC)(C(=O)OC)P(=O)(O)O
InChIInChI=1S/C10H19O7P/c1-5-7(8(11)16-3)10(6-2,9(12)17-4)18(13,14)15/h7H,5-6H2,1-4H3,(H2,13,14,15)
InChIKeyVUWVCWHZLOQNHS-UHFFFAOYSA-N
XLogP0.69
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid
CID 21393265
methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid
CID 23462690
methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
CID 114868675
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 59124916
(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
CID 154585130
methyl 2-(dimethylamino)butanoate
CID 14644900
(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid
CID 22966765
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
CID 87331725
5-methoxycarbonyl-4,4-dimethylheptanoic acid
CID 142079394
methyl 3-cyclopropyl-2-ethyl-3-hydroxybutanoate
CID 62394744
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid?
The IUPAC name of 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid (CID 54412153) is 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid.
What is the SMILES notation for 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid?
The canonical SMILES for 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid is CCC(C(=O)OC)C(CC)(C(=O)OC)P(=O)(O)O.
What is the InChIKey of 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid?
The InChIKey is VUWVCWHZLOQNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O7P/c1-5-7(8(11)16-3)10(6-2,9(12)17-4)18(13,14)15/h7H,5-6H2,1-4H3,(H2,13,14,15).
What are the key properties of 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid?
3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid has a molecular weight of 282.23 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid is sourced from PubChem (CID 54412153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).