6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid

C19H38O10P2 — CID 88745537

IUPAC6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid
SMILESCCC(C)OC(=O)C(CC)(CC)C(C(CC)(CC)CCC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C19H38O10P2/c1-7-14(6)29-16(22)18(10-4,11-5)19(30(23,24)25,31(26,27)28)17(8-2,9-3)13-12-15(20)21/h14H,7-13H2,1-6H3,(H,20,21)(H2,23,24,25)(H2,26,27,28)
InChIKeyZHOIBQBYKIWFSO-UHFFFAOYSA-N
MW488.45 g/mol
LogP3.86
Rot. Bonds14

About 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid

6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid (PubChem CID 88745537) has the molecular formula C19H38O10P2 and a molecular weight of 488.45 g/mol. Its IUPAC name is 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid.

Molecular Properties

Compound Name6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid
PubChem CID88745537
Molecular FormulaC19H38O10P2
Molecular Weight488.45 g/mol
Exact Mass488.19
IUPAC Name6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid
SMILESCCC(C)OC(=O)C(CC)(CC)C(C(CC)(CC)CCC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C19H38O10P2/c1-7-14(6)29-16(22)18(10-4,11-5)19(30(23,24)25,31(26,27)28)17(8-2,9-3)13-12-15(20)21/h14H,7-13H2,1-6H3,(H,20,21)(H2,23,24,25)(H2,26,27,28)
InChIKeyZHOIBQBYKIWFSO-UHFFFAOYSA-N
XLogP3.86
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid with MolForge

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Related Compounds

4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696
sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid
CID 23336339
butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
CID 23336335
15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid
CID 87076190
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 89052253
sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate
CID 88779435
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid?
The IUPAC name of 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid (CID 88745537) is 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid.
What is the SMILES notation for 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid?
The canonical SMILES for 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid is CCC(C)OC(=O)C(CC)(CC)C(C(CC)(CC)CCC(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid?
The InChIKey is ZHOIBQBYKIWFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O10P2/c1-7-14(6)29-16(22)18(10-4,11-5)19(30(23,24)25,31(26,27)28)17(8-2,9-3)13-12-15(20)21/h14H,7-13H2,1-6H3,(H,20,21)(H2,23,24,25)(H2,26,27,28).
What are the key properties of 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid?
6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid has a molecular weight of 488.45 g/mol, XLogP of 3.86, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid is sourced from PubChem (CID 88745537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).