9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene

C18H26 — CID 71396039

IUPAC9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene
SMILESC#CC(C)(C=C=C(C)CCCC=C)CCCC=C
InChIInChI=1S/C18H26/c1-6-9-11-13-17(4)14-16-18(5,8-3)15-12-10-7-2/h3,6-7,16H,1-2,9-13,15H2,4-5H3
InChIKeyUHEZSYHIKGKCLR-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.44
Rot. Bonds9

About 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene

9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene (PubChem CID 71396039) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene.

Molecular Properties

Compound Name9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene
PubChem CID71396039
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene
SMILESC#CC(C)(C=C=C(C)CCCC=C)CCCC=C
InChIInChI=1S/C18H26/c1-6-9-11-13-17(4)14-16-18(5,8-3)15-12-10-7-2/h3,6-7,16H,1-2,9-13,15H2,4-5H3
InChIKeyUHEZSYHIKGKCLR-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

10,10-Dimethyl-9-methylideneundec-5-yne
CID 10607796
6,6-Dimethyloct-1-en-7-yne
CID 71396041
4,4,9-Trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne
CID 102235025
5-Ethynyl-5-methylnona-1,8-diene
CID 20828015
4-Ethyl-4-ethynylhept-1-ene
CID 57322046
4,4-Diethylhept-1-en-6-yne
CID 71392170
6-Ethyl-6-ethynyldec-1-ene
CID 91210292
3,3,5-Trimethylhept-1-en-6-yne
CID 123424063
3-Ethynyl-5,5-dimethylhex-1-ene
CID 123603865
7-But-3-enyl-7-prop-2-ynylundeca-1,9-dien-5-yne
CID 141032703
Ethene;2-methylprop-1-ene;3,3,6,6-tetramethylhept-1-ene
CID 143193150
But-1-en-3-yne;methane;2,2,7,7-tetramethyl-3-methylideneoctane
CID 145586424

Frequently Asked Questions

What is the IUPAC name of 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene?
The IUPAC name of 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene (CID 71396039) is 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene.
What is the SMILES notation for 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene?
The canonical SMILES for 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene is C#CC(C)(C=C=C(C)CCCC=C)CCCC=C.
What is the InChIKey of 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene?
The InChIKey is UHEZSYHIKGKCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-6-9-11-13-17(4)14-16-18(5,8-3)15-12-10-7-2/h3,6-7,16H,1-2,9-13,15H2,4-5H3.
What are the key properties of 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene?
9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene has a molecular weight of 242.41 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethynyl-6,9-dimethyltetradeca-1,6,7,13-tetraene is sourced from PubChem (CID 71396039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).