5,7,7-trimethyl-2-phosphonooctanoic acid

C11H23O5P — CID 6481639

IUPAC5,7,7-trimethyl-2-phosphonooctanoic acid
SMILESCC(CCC(C(=O)O)P(=O)(O)O)CC(C)(C)C
InChIInChI=1S/C11H23O5P/c1-8(7-11(2,3)4)5-6-9(10(12)13)17(14,15)16/h8-9H,5-7H2,1-4H3,(H,12,13)(H2,14,15,16)
InChIKeyBREBBPMKQJJTPR-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.47
Rot. Bonds6

About 5,7,7-trimethyl-2-phosphonooctanoic acid

5,7,7-trimethyl-2-phosphonooctanoic acid (PubChem CID 6481639) has the molecular formula C11H23O5P and a molecular weight of 266.27 g/mol. Its IUPAC name is 5,7,7-trimethyl-2-phosphonooctanoic acid.

Molecular Properties

Compound Name5,7,7-trimethyl-2-phosphonooctanoic acid
PubChem CID6481639
Molecular FormulaC11H23O5P
Molecular Weight266.27 g/mol
Exact Mass266.13
IUPAC Name5,7,7-trimethyl-2-phosphonooctanoic acid
SMILESCC(CCC(C(=O)O)P(=O)(O)O)CC(C)(C)C
InChIInChI=1S/C11H23O5P/c1-8(7-11(2,3)4)5-6-9(10(12)13)17(14,15)16/h8-9H,5-7H2,1-4H3,(H,12,13)(H2,14,15,16)
InChIKeyBREBBPMKQJJTPR-UHFFFAOYSA-N
XLogP2.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyl-2-phosphonooctanoic acid?
The IUPAC name of 5,7,7-trimethyl-2-phosphonooctanoic acid (CID 6481639) is 5,7,7-trimethyl-2-phosphonooctanoic acid.
What is the SMILES notation for 5,7,7-trimethyl-2-phosphonooctanoic acid?
The canonical SMILES for 5,7,7-trimethyl-2-phosphonooctanoic acid is CC(CCC(C(=O)O)P(=O)(O)O)CC(C)(C)C.
What is the InChIKey of 5,7,7-trimethyl-2-phosphonooctanoic acid?
The InChIKey is BREBBPMKQJJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O5P/c1-8(7-11(2,3)4)5-6-9(10(12)13)17(14,15)16/h8-9H,5-7H2,1-4H3,(H,12,13)(H2,14,15,16).
What are the key properties of 5,7,7-trimethyl-2-phosphonooctanoic acid?
5,7,7-trimethyl-2-phosphonooctanoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyl-2-phosphonooctanoic acid is sourced from PubChem (CID 6481639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).