(1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane

C13H22 — CID 161218394

IUPAC(1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane
SMILESCC1[C@H]2CCC#CCC[C@@H]12.CCC
InChIInChI=1S/C10H14.C3H8/c1-8-9-6-4-2-3-5-7-10(8)9;1-3-2/h8-10H,4-7H2,1H3;3H2,1-2H3/t8?,9-,10+;
InChIKeyUXEHDCKKBMLHSD-NJOOWJKCSA-N
MW178.32 g/mol
LogP3.86
Rot. Bonds

About (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane

(1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane (PubChem CID 161218394) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane.

Molecular Properties

Compound Name(1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane
PubChem CID161218394
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name(1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane
SMILESCC1[C@H]2CCC#CCC[C@@H]12.CCC
InChIInChI=1S/C10H14.C3H8/c1-8-9-6-4-2-3-5-7-10(8)9;1-3-2/h8-10H,4-7H2,1H3;3H2,1-2H3/t8?,9-,10+;
InChIKeyUXEHDCKKBMLHSD-NJOOWJKCSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-methylbicyclo[6.1.0]non-4-yne
CID 123248362
7-methylbicyclo[4.1.0]heptane;propane
CID 143683188
azane;5-methylbicyclo[2.1.0]pentane
CID 68525999
10,12-dimethyl-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10,10a,11,11a,12,12a-icosahydroindeno[2,1-b]fluorene;ethane;methane;propane
CID 162269085
9-tert-butylbicyclo[6.1.0]non-4-yne
CID 140749236
5-ethyl-6-methylbicyclo[2.1.1]hexane
CID 123324829
(1R,8R)-9-methylbicyclo[6.1.0]nonane
CID 12870202
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate
CID 139546786
4-propylcyclohexyne
CID 152972244
bis(1,4-dimethylcyclohexane);methane;propane
CID 159253657
5-fluorocycloheptyne
CID 11350034
7,8-dimethylbicyclo[4.2.0]octane;ethane
CID 158084419

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane?
The IUPAC name of (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane (CID 161218394) is (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane.
What is the SMILES notation for (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane?
The canonical SMILES for (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane is CC1[C@H]2CCC#CCC[C@@H]12.CCC.
What is the InChIKey of (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane?
The InChIKey is UXEHDCKKBMLHSD-NJOOWJKCSA-N. The full InChI is InChI=1S/C10H14.C3H8/c1-8-9-6-4-2-3-5-7-10(8)9;1-3-2/h8-10H,4-7H2,1H3;3H2,1-2H3/t8?,9-,10+;.
What are the key properties of (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane?
(1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane has a molecular weight of 178.32 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-9-methylbicyclo[6.1.0]non-4-yne;propane is sourced from PubChem (CID 161218394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).