2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane

C15H24 — CID 144749409

IUPAC2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane
SMILESC#CC1CCC2C(C1CCCC)C2(C)C
InChIInChI=1S/C15H24/c1-5-7-8-12-11(6-2)9-10-13-14(12)15(13,3)4/h2,11-14H,5,7-10H2,1,3-4H3
InChIKeyMCYHIGQOPYCNDG-UHFFFAOYSA-N
MW204.36 g/mol
LogP4.11
Rot. Bonds3

About 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane

2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane (PubChem CID 144749409) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane
PubChem CID144749409
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane
SMILESC#CC1CCC2C(C1CCCC)C2(C)C
InChIInChI=1S/C15H24/c1-5-7-8-12-11(6-2)9-10-13-14(12)15(13,3)4/h2,11-14H,5,7-10H2,1,3-4H3
InChIKeyMCYHIGQOPYCNDG-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.11
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

Carane
CID 79043
Bicyclo(4.1.0)heptane, 3,7,7-trimethyl-, (1alpha,3alpha,6alpha)-
CID 12302439
cis-Carane
CID 12302437
(+)-trans-Caran
CID 12302438
(1S,3S,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 9942162
(+/-)-1-Ethynylbicyclo[4.1.0]heptane
CID 15856651
3,4,7,7-Tetramethylbicyclo[4.1.0]heptane
CID 14029513
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 53705171
Trimethylbicyclo[4.1.0]heptane
CID 129816663
(1S,2R,3S,6R)-2,3,7,7-tetramethylbicyclo[4.1.0]heptane
CID 135044861
(3R,4R)-3,4,7,7-tetramethylbicyclo[4.1.0]heptane
CID 138967049
(1R,3R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 98052623

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane?
The IUPAC name of 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane (CID 144749409) is 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane.
What is the SMILES notation for 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane?
The canonical SMILES for 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane is C#CC1CCC2C(C1CCCC)C2(C)C.
What is the InChIKey of 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane?
The InChIKey is MCYHIGQOPYCNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24/c1-5-7-8-12-11(6-2)9-10-13-14(12)15(13,3)4/h2,11-14H,5,7-10H2,1,3-4H3.
What are the key properties of 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane?
2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane has a molecular weight of 204.36 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane is sourced from PubChem (CID 144749409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).