6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne

C18H30 — CID 123163938

IUPAC6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne
SMILESCCCC(C)C1CC(C)CC#CCC2C1C2(C)C
InChIInChI=1S/C18H30/c1-6-9-14(3)15-12-13(2)10-7-8-11-16-17(15)18(16,4)5/h13-17H,6,9-12H2,1-5H3
InChIKeyTUQQADGIGYSIOA-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.13
Rot. Bonds3

About 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne

6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne (PubChem CID 123163938) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne.

Molecular Properties

Compound Name6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne
PubChem CID123163938
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne
SMILESCCCC(C)C1CC(C)CC#CCC2C1C2(C)C
InChIInChI=1S/C18H30/c1-6-9-14(3)15-12-13(2)10-7-8-11-16-17(15)18(16,4)5/h13-17H,6,9-12H2,1-5H3
InChIKeyTUQQADGIGYSIOA-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.13
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-Ethynyl-9-methylbicyclo[6.1.0]non-4-yne
CID 134613060
1-(2,4,4,7,7,9,9-Heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
CID 20671413
1-(2,4,4,9,9,11,11-Heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
CID 20671415
3,3,4-Trimethylcyclononyne
CID 21224648
3,3,4-Trimethylcyclodecyne
CID 21224651
1-Ethyl-1-methyl-2-pent-3-yn-2-ylcyclopropane
CID 90935883
8-Butyl-1,3-dimethylbicyclo[7.1.0]decane
CID 91015079
5-Ethyl-1,2-dimethyl-2-prop-1-ynylspiro[2.2]pentane
CID 91167595
5-Methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane
CID 91308036
4,4,5-Trimethyltridec-2-yne
CID 91421702
1-(8-Ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane
CID 91433070
1-(3,3-Dimethylpent-4-ynyl)-1-methyl-2-propan-2-yl-3-propylcyclopropane
CID 91446725

Frequently Asked Questions

What is the IUPAC name of 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne?
The IUPAC name of 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne (CID 123163938) is 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne.
What is the SMILES notation for 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne?
The canonical SMILES for 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne is CCCC(C)C1CC(C)CC#CCC2C1C2(C)C.
What is the InChIKey of 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne?
The InChIKey is TUQQADGIGYSIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-6-9-14(3)15-12-13(2)10-7-8-11-16-17(15)18(16,4)5/h13-17H,6,9-12H2,1-5H3.
What are the key properties of 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne?
6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne has a molecular weight of 246.44 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10,10-trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne is sourced from PubChem (CID 123163938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).