2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid

C12H21O5P — CID 22919007

IUPAC2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid
SMILESCC(CC(CC(C)C(=O)O)C(C)(C)P=O)C(=O)O
InChIInChI=1S/C12H21O5P/c1-7(10(13)14)5-9(12(3,4)18-17)6-8(2)11(15)16/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeySYNFTGLRVGIJKC-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.89
Rot. Bonds8

About 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid

2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid (PubChem CID 22919007) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid
PubChem CID22919007
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid
SMILESCC(CC(CC(C)C(=O)O)C(C)(C)P=O)C(=O)O
InChIInChI=1S/C12H21O5P/c1-7(10(13)14)5-9(12(3,4)18-17)6-8(2)11(15)16/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeySYNFTGLRVGIJKC-UHFFFAOYSA-N
XLogP2.89
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid?
The IUPAC name of 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid (CID 22919007) is 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid.
What is the SMILES notation for 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid?
The canonical SMILES for 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid is CC(CC(CC(C)C(=O)O)C(C)(C)P=O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid?
The InChIKey is SYNFTGLRVGIJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O5P/c1-7(10(13)14)5-9(12(3,4)18-17)6-8(2)11(15)16/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid?
2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid has a molecular weight of 276.27 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-phosphorosopropan-2-yl)heptanedioic acid is sourced from PubChem (CID 22919007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).