1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C17H22 — CID 58838695

IUPAC1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#CC12CC3CC4C5CC(CC41)C(C)C2C5C3
InChIInChI=1S/C17H22/c1-3-17-8-10-4-13-12-6-11(7-15(13)17)9(2)16(17)14(12)5-10/h1,9-16H,4-8H2,2H3
InChIKeyQMLASGYGDKOIJI-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.57
Rot. Bonds

About 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 58838695) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID58838695
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#CC12CC3CC4C5CC(CC41)C(C)C2C5C3
InChIInChI=1S/C17H22/c1-3-17-8-10-4-13-12-6-11(7-15(13)17)9(2)16(17)14(12)5-10/h1,9-16H,4-8H2,2H3
InChIKeyQMLASGYGDKOIJI-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.57
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

1,5-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 131862247
2-methylhexacyclo[7.7.1.13,15.01,12.04,13.06,11]octadecane
CID 123583493
5-ethynoxy-2,3-dimethylbicyclo[2.2.1]heptane
CID 122683103
4-ethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 59157224
[(1R,3S)-1-ethynyl-2-methyl-3-bicyclo[3.1.0]hexanyl]oxyphosphane
CID 59054907
6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane
CID 159090521
1-fluoropentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 13046553
(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol
CID 102184392
(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 42602354
2,4,9-trimethyladamantane
CID 140700120
1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 159995521
3,3-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 58143174

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 58838695) is 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is C#CC12CC3CC4C5CC(CC41)C(C)C2C5C3.
What is the InChIKey of 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is QMLASGYGDKOIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-3-17-8-10-4-13-12-6-11(7-15(13)17)9(2)16(17)14(12)5-10/h1,9-16H,4-8H2,2H3.
What are the key properties of 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 226.36 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 58838695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).