[4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid

C14H27O6P — CID 58871406

IUPAC[4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid
SMILESC=CC(C)CCCC(C)(C)OC(=O)CC(C)(O)P(=O)(O)O
InChIInChI=1S/C14H27O6P/c1-6-11(2)8-7-9-13(3,4)20-12(15)10-14(5,16)21(17,18)19/h6,11,16H,1,7-10H2,2-5H3,(H2,17,18,19)
InChIKeyZKVKBJBMTPWPAH-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.58
Rot. Bonds9

About [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid

[4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid (PubChem CID 58871406) has the molecular formula C14H27O6P and a molecular weight of 322.34 g/mol. Its IUPAC name is [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid
PubChem CID58871406
Molecular FormulaC14H27O6P
Molecular Weight322.34 g/mol
Exact Mass322.15
IUPAC Name[4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid
SMILESC=CC(C)CCCC(C)(C)OC(=O)CC(C)(O)P(=O)(O)O
InChIInChI=1S/C14H27O6P/c1-6-11(2)8-7-9-13(3,4)20-12(15)10-14(5,16)21(17,18)19/h6,11,16H,1,7-10H2,2-5H3,(H2,17,18,19)
InChIKeyZKVKBJBMTPWPAH-UHFFFAOYSA-N
XLogP2.58
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid?
The IUPAC name of [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid (CID 58871406) is [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid.
What is the SMILES notation for [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid?
The canonical SMILES for [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid is C=CC(C)CCCC(C)(C)OC(=O)CC(C)(O)P(=O)(O)O.
What is the InChIKey of [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid?
The InChIKey is ZKVKBJBMTPWPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O6P/c1-6-11(2)8-7-9-13(3,4)20-12(15)10-14(5,16)21(17,18)19/h6,11,16H,1,7-10H2,2-5H3,(H2,17,18,19).
What are the key properties of [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid?
[4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid has a molecular weight of 322.34 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid is sourced from PubChem (CID 58871406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).