(1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane

C16H26 — CID 134978722

IUPAC(1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCCCCC#CC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H26/c1-4-5-6-7-8-9-13-10-11-14-12-15(13)16(14,2)3/h13-15H,4-6,9-12H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyIKJNOJDIHIDAJR-ILXRZTDVSA-N
MW218.38 g/mol
LogP4.64
Rot. Bonds3

About (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane

(1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane (PubChem CID 134978722) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane
PubChem CID134978722
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCCCCC#CC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H26/c1-4-5-6-7-8-9-13-10-11-14-12-15(13)16(14,2)3/h13-15H,4-6,9-12H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyIKJNOJDIHIDAJR-ILXRZTDVSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Pinane
CID 10129
Pinane, cis-(+)-
CID 10953595
cis-Pinane
CID 10969850
(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane
CID 17755566
(+-)-cis-Pinane
CID 6429433
(1R,2R,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptane
CID 11051725
Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, (1alpha,2beta,5alpha)-
CID 12314300
2,6,6-Trimethyl-bicyclo(3.1.1)heptane, trans
CID 91015300
(6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane
CID 139233781
(2S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 14744271
Trimethylbicyclo[3.1.1]heptane
CID 20243471
(1R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 22956893

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane (CID 134978722) is (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane is CCCCC#CC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane?
The InChIKey is IKJNOJDIHIDAJR-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H26/c1-4-5-6-7-8-9-13-10-11-14-12-15(13)16(14,2)3/h13-15H,4-6,9-12H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane?
(1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane has a molecular weight of 218.38 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 134978722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).