8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid

C18H32NO8P — CID 173333579

IUPAC8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid
SMILESCC(=O)OCCCCC(=CC(NC=O)C(=O)O)C(C(C)C)(C(C)C)P(=O)(O)O
InChIInChI=1S/C18H32NO8P/c1-12(2)18(13(3)4,28(24,25)26)15(8-6-7-9-27-14(5)21)10-16(17(22)23)19-11-20/h10-13,16H,6-9H2,1-5H3,(H,19,20)(H,22,23)(H2,24,25,26)
InChIKeyIXQCNQADIASGMS-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.07
Rot. Bonds13

About 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid

8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid (PubChem CID 173333579) has the molecular formula C18H32NO8P and a molecular weight of 421.43 g/mol. Its IUPAC name is 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid.

Molecular Properties

Compound Name8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid
PubChem CID173333579
Molecular FormulaC18H32NO8P
Molecular Weight421.43 g/mol
Exact Mass421.19
IUPAC Name8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid
SMILESCC(=O)OCCCCC(=CC(NC=O)C(=O)O)C(C(C)C)(C(C)C)P(=O)(O)O
InChIInChI=1S/C18H32NO8P/c1-12(2)18(13(3)4,28(24,25)26)15(8-6-7-9-27-14(5)21)10-16(17(22)23)19-11-20/h10-13,16H,6-9H2,1-5H3,(H,19,20)(H,22,23)(H2,24,25,26)
InChIKeyIXQCNQADIASGMS-UHFFFAOYSA-N
XLogP2.07
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyloxypentanoic acid
CID 12642003
13-acetyloxytridecanoic acid
CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
CID 88834579
11-acetyloxyundecyl acetate
CID 87784419
icosanoic acid;octadecyl acetate
CID 160822972
2,2-bis(4-acetyloxybutyl)propanedioic acid
CID 122217541
5-hydroxyhexyl acetate;hydrate
CID 175237271
3-acetyloxypropylphosphonic acid
CID 21412700
7-chlorooct-7-enyl acetate
CID 24722134
6,8-dimethylnon-7-enyl acetate
CID 87610807
9-acetyloxy-2,3-dihydroxynonanoic acid
CID 142634050

Frequently Asked Questions

What is the IUPAC name of 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid?
The IUPAC name of 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid (CID 173333579) is 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid.
What is the SMILES notation for 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid?
The canonical SMILES for 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid is CC(=O)OCCCCC(=CC(NC=O)C(=O)O)C(C(C)C)(C(C)C)P(=O)(O)O.
What is the InChIKey of 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid?
The InChIKey is IXQCNQADIASGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO8P/c1-12(2)18(13(3)4,28(24,25)26)15(8-6-7-9-27-14(5)21)10-16(17(22)23)19-11-20/h10-13,16H,6-9H2,1-5H3,(H,19,20)(H,22,23)(H2,24,25,26).
What are the key properties of 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid?
8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid has a molecular weight of 421.43 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid is sourced from PubChem (CID 173333579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).