3-hexoxycarbonyl-3-isocyanatononanoic acid

C17H29NO5 — CID 87373943

IUPAC3-hexoxycarbonyl-3-isocyanatononanoic acid
SMILESCCCCCCOC(=O)C(CCCCCC)(CC(=O)O)N=C=O
InChIInChI=1S/C17H29NO5/c1-3-5-7-9-11-17(18-14-19,13-15(20)21)16(22)23-12-10-8-6-4-2/h3-13H2,1-2H3,(H,20,21)
InChIKeyQZJDTFRHVPDGPZ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.63
Rot. Bonds14

About 3-hexoxycarbonyl-3-isocyanatononanoic acid

3-hexoxycarbonyl-3-isocyanatononanoic acid (PubChem CID 87373943) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-hexoxycarbonyl-3-isocyanatononanoic acid.

Molecular Properties

Compound Name3-hexoxycarbonyl-3-isocyanatononanoic acid
PubChem CID87373943
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name3-hexoxycarbonyl-3-isocyanatononanoic acid
SMILESCCCCCCOC(=O)C(CCCCCC)(CC(=O)O)N=C=O
InChIInChI=1S/C17H29NO5/c1-3-5-7-9-11-17(18-14-19,13-15(20)21)16(22)23-12-10-8-6-4-2/h3-13H2,1-2H3,(H,20,21)
InChIKeyQZJDTFRHVPDGPZ-UHFFFAOYSA-N
XLogP3.63
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
3-decoxycarbonyltridecan-3-ylphosphonic acid
CID 87328461
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
heptyl 2-butyl-2-methyloctanoate
CID 138503683
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510

Frequently Asked Questions

What is the IUPAC name of 3-hexoxycarbonyl-3-isocyanatononanoic acid?
The IUPAC name of 3-hexoxycarbonyl-3-isocyanatononanoic acid (CID 87373943) is 3-hexoxycarbonyl-3-isocyanatononanoic acid.
What is the SMILES notation for 3-hexoxycarbonyl-3-isocyanatononanoic acid?
The canonical SMILES for 3-hexoxycarbonyl-3-isocyanatononanoic acid is CCCCCCOC(=O)C(CCCCCC)(CC(=O)O)N=C=O.
What is the InChIKey of 3-hexoxycarbonyl-3-isocyanatononanoic acid?
The InChIKey is QZJDTFRHVPDGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-3-5-7-9-11-17(18-14-19,13-15(20)21)16(22)23-12-10-8-6-4-2/h3-13H2,1-2H3,(H,20,21).
What are the key properties of 3-hexoxycarbonyl-3-isocyanatononanoic acid?
3-hexoxycarbonyl-3-isocyanatononanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.63, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxycarbonyl-3-isocyanatononanoic acid is sourced from PubChem (CID 87373943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).