(5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene

C16H26 — CID 50916020

IUPAC(5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene
SMILESC#C[C@@H](CCC(=C)C)[C@H](C)CCC=C(C)C
InChIInChI=1S/C16H26/c1-7-16(12-11-14(4)5)15(6)10-8-9-13(2)3/h1,9,15-16H,4,8,10-12H2,2-3,5-6H3/t15-,16+/m1/s1
InChIKeyHPUAJMQYPFTUCC-CVEARBPZSA-N
MW218.38 g/mol
LogP4.97
Rot. Bonds7

About (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene

(5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene (PubChem CID 50916020) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene.

Molecular Properties

Compound Name(5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene
PubChem CID50916020
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene
SMILESC#C[C@@H](CCC(=C)C)[C@H](C)CCC=C(C)C
InChIInChI=1S/C16H26/c1-7-16(12-11-14(4)5)15(6)10-8-9-13(2)3/h1,9,15-16H,4,8,10-12H2,2-3,5-6H3/t15-,16+/m1/s1
InChIKeyHPUAJMQYPFTUCC-CVEARBPZSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene?
The IUPAC name of (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene (CID 50916020) is (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene.
What is the SMILES notation for (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene?
The canonical SMILES for (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene is C#C[C@@H](CCC(=C)C)[C@H](C)CCC=C(C)C.
What is the InChIKey of (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene?
The InChIKey is HPUAJMQYPFTUCC-CVEARBPZSA-N. The full InChI is InChI=1S/C16H26/c1-7-16(12-11-14(4)5)15(6)10-8-9-13(2)3/h1,9,15-16H,4,8,10-12H2,2-3,5-6H3/t15-,16+/m1/s1.
What are the key properties of (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene?
(5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene has a molecular weight of 218.38 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-ethynyl-2,6,10-trimethylundeca-1,9-diene is sourced from PubChem (CID 50916020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).