(5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane

C17H30 — CID 57097871

IUPAC(5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane
SMILESC#CC(CCC(C)C)(CC(C)CC)C1CCC1
InChIInChI=1S/C17H30/c1-6-15(5)13-17(7-2,12-11-14(3)4)16-9-8-10-16/h2,14-16H,6,8-13H2,1,3-5H3
InChIKeyRVOIRYWBVBLUSI-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.28
Rot. Bonds7

About (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane

(5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane (PubChem CID 57097871) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane.

Molecular Properties

Compound Name(5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane
PubChem CID57097871
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name(5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane
SMILESC#CC(CCC(C)C)(CC(C)CC)C1CCC1
InChIInChI=1S/C17H30/c1-6-15(5)13-17(7-2,12-11-14(3)4)16-9-8-10-16/h2,14-16H,6,8-13H2,1,3-5H3
InChIKeyRVOIRYWBVBLUSI-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.28
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

(2,2-Dimethylbut-3-yn-1-yl)cyclobutane
CID 122240184
Tetramethylde-cyne
CID 22267109
1-[1-(1-Fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane
CID 155186670
(3R,4S,5R,6R,7S,8R)-3,4,5,6,7,8-Hexamethyldeca-1,9-diyne
CID 145722072
(3R,4S,5R,6S,7S,8R,9S)-3,4,5,6,7,8,9-Heptamethylundeca-1,10-diyne
CID 145722075
Cyclobutane, 2-ethynyl-1,1,3,3-tetramethyl-
CID 144183
8-Hex-3-ynyl-7-hex-4-ynyl-7-prop-2-ynyltetradeca-1,10-diyne
CID 17980427
7,7,8-Trimethylnon-1-yne
CID 21028416
3,3,4-Trimethylcyclododecyne
CID 21224644
3,3,4-Trimethylcycloundecyne
CID 21224653
6,6,7-Trimethyloct-1-yne
CID 53777907
4,4,8-Trimethylnon-1-yne
CID 54136455

Frequently Asked Questions

What is the IUPAC name of (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane?
The IUPAC name of (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane (CID 57097871) is (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane.
What is the SMILES notation for (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane?
The canonical SMILES for (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane is C#CC(CCC(C)C)(CC(C)CC)C1CCC1.
What is the InChIKey of (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane?
The InChIKey is RVOIRYWBVBLUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30/c1-6-15(5)13-17(7-2,12-11-14(3)4)16-9-8-10-16/h2,14-16H,6,8-13H2,1,3-5H3.
What are the key properties of (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane?
(5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane has a molecular weight of 234.43 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynyl-2,7-dimethylnonan-5-yl)cyclobutane is sourced from PubChem (CID 57097871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).