1-cyanononan-4-yl hydrogen carbonate

C11H19NO3 — CID 175190437

IUPAC1-cyanononan-4-yl hydrogen carbonate
SMILESCCCCCC(CCCC#N)OC(=O)O
InChIInChI=1S/C11H19NO3/c1-2-3-4-7-10(15-11(13)14)8-5-6-9-12/h10H,2-8H2,1H3,(H,13,14)
InChIKeyOQKDOFYTCOSVJE-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.32
Rot. Bonds8

About 1-cyanononan-4-yl hydrogen carbonate

1-cyanononan-4-yl hydrogen carbonate (PubChem CID 175190437) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-cyanononan-4-yl hydrogen carbonate.

Molecular Properties

Compound Name1-cyanononan-4-yl hydrogen carbonate
PubChem CID175190437
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-cyanononan-4-yl hydrogen carbonate
SMILESCCCCCC(CCCC#N)OC(=O)O
InChIInChI=1S/C11H19NO3/c1-2-3-4-7-10(15-11(13)14)8-5-6-9-12/h10H,2-8H2,1H3,(H,13,14)
InChIKeyOQKDOFYTCOSVJE-UHFFFAOYSA-N
XLogP3.32
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
nonadecan-4-yl hydrogen carbonate
CID 87300318
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
henicosan-3-yl hydrogen carbonate
CID 87300438
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
1-ethoxydecan-2-yl hydrogen carbonate
CID 139923221
1-(2-methoxyethoxy)decan-4-yl hydrogen carbonate
CID 87841165

Frequently Asked Questions

What is the IUPAC name of 1-cyanononan-4-yl hydrogen carbonate?
The IUPAC name of 1-cyanononan-4-yl hydrogen carbonate (CID 175190437) is 1-cyanononan-4-yl hydrogen carbonate.
What is the SMILES notation for 1-cyanononan-4-yl hydrogen carbonate?
The canonical SMILES for 1-cyanononan-4-yl hydrogen carbonate is CCCCCC(CCCC#N)OC(=O)O.
What is the InChIKey of 1-cyanononan-4-yl hydrogen carbonate?
The InChIKey is OQKDOFYTCOSVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-3-4-7-10(15-11(13)14)8-5-6-9-12/h10H,2-8H2,1H3,(H,13,14).
What are the key properties of 1-cyanononan-4-yl hydrogen carbonate?
1-cyanononan-4-yl hydrogen carbonate has a molecular weight of 213.28 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanononan-4-yl hydrogen carbonate is sourced from PubChem (CID 175190437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).