acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane

C13H24 — CID 143170013

IUPACacetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane
SMILESC#C.CC.CC1C[C@@H]2C[C@H](C1)C2C
InChIInChI=1S/C9H16.C2H6.C2H2/c1-6-3-8-5-9(4-6)7(8)2;2*1-2/h6-9H,3-5H2,1-2H3;1-2H3;1-2H/t6?,7?,8-,9+;;
InChIKeyPJNWFRNGMPBVEB-AEEIEBTBSA-N
MW180.34 g/mol
LogP3.96
Rot. Bonds

About acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane

acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane (PubChem CID 143170013) has the molecular formula C13H24 and a molecular weight of 180.34 g/mol. Its IUPAC name is acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane.

Molecular Properties

Compound Nameacetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane
PubChem CID143170013
Molecular FormulaC13H24
Molecular Weight180.34 g/mol
Exact Mass180.19
IUPAC Nameacetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane
SMILESC#C.CC.CC1C[C@@H]2C[C@H](C1)C2C
InChIInChI=1S/C9H16.C2H6.C2H2/c1-6-3-8-5-9(4-6)7(8)2;2*1-2/h6-9H,3-5H2,1-2H3;1-2H3;1-2H/t6?,7?,8-,9+;;
InChIKeyPJNWFRNGMPBVEB-AEEIEBTBSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane?
The IUPAC name of acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane (CID 143170013) is acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane.
What is the SMILES notation for acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane?
The canonical SMILES for acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane is C#C.CC.CC1C[C@@H]2C[C@H](C1)C2C.
What is the InChIKey of acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane?
The InChIKey is PJNWFRNGMPBVEB-AEEIEBTBSA-N. The full InChI is InChI=1S/C9H16.C2H6.C2H2/c1-6-3-8-5-9(4-6)7(8)2;2*1-2/h6-9H,3-5H2,1-2H3;1-2H3;1-2H/t6?,7?,8-,9+;;.
What are the key properties of acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane?
acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane has a molecular weight of 180.34 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane is sourced from PubChem (CID 143170013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).