hydroxycarbamoyl octanoate

C9H17NO4 — CID 175333347

IUPAChydroxycarbamoyl octanoate
SMILESCCCCCCCC(=O)OC(=O)NO
InChIInChI=1S/C9H17NO4/c1-2-3-4-5-6-7-8(11)14-9(12)10-13/h13H,2-7H2,1H3,(H,10,12)
InChIKeyLFEFJMRKKXRDGW-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.99
Rot. Bonds6

About hydroxycarbamoyl octanoate

hydroxycarbamoyl octanoate (PubChem CID 175333347) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is hydroxycarbamoyl octanoate.

Molecular Properties

Compound Namehydroxycarbamoyl octanoate
PubChem CID175333347
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namehydroxycarbamoyl octanoate
SMILESCCCCCCCC(=O)OC(=O)NO
InChIInChI=1S/C9H17NO4/c1-2-3-4-5-6-7-8(11)14-9(12)10-13/h13H,2-7H2,1H3,(H,10,12)
InChIKeyLFEFJMRKKXRDGW-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
diheptanoyl propanedioate
CID 57094190
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
sodium;hydride;octanoyl octadecanoate
CID 173299765
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587

Frequently Asked Questions

What is the IUPAC name of hydroxycarbamoyl octanoate?
The IUPAC name of hydroxycarbamoyl octanoate (CID 175333347) is hydroxycarbamoyl octanoate.
What is the SMILES notation for hydroxycarbamoyl octanoate?
The canonical SMILES for hydroxycarbamoyl octanoate is CCCCCCCC(=O)OC(=O)NO.
What is the InChIKey of hydroxycarbamoyl octanoate?
The InChIKey is LFEFJMRKKXRDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-3-4-5-6-7-8(11)14-9(12)10-13/h13H,2-7H2,1H3,(H,10,12).
What are the key properties of hydroxycarbamoyl octanoate?
hydroxycarbamoyl octanoate has a molecular weight of 203.24 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxycarbamoyl octanoate is sourced from PubChem (CID 175333347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).