9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate

C11H14O3 — CID 141364069

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate
SMILESO=C(O)OCC1C2CCC#CCCC21
InChIInChI=1S/C11H14O3/c12-11(13)14-7-10-8-5-3-1-2-4-6-9(8)10/h8-10H,3-7H2,(H,12,13)
InChIKeyJKXWSDUZMDVWTR-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.12
Rot. Bonds2

About 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate

9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate (PubChem CID 141364069) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate
PubChem CID141364069
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate
SMILESO=C(O)OCC1C2CCC#CCCC21
InChIInChI=1S/C11H14O3/c12-11(13)14-7-10-8-5-3-1-2-4-6-9(8)10/h8-10H,3-7H2,(H,12,13)
InChIKeyJKXWSDUZMDVWTR-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate (CID 141364069) is 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate is O=C(O)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate?
The InChIKey is JKXWSDUZMDVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-11(13)14-7-10-8-5-3-1-2-4-6-9(8)10/h8-10H,3-7H2,(H,12,13).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate?
9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate has a molecular weight of 194.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate is sourced from PubChem (CID 141364069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).