4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne

C16H22 — CID 102235025

IUPAC4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne
SMILESC=CCC(=C=C(C)C)C#CC(C)(C)CC=C
InChIInChI=1S/C16H22/c1-7-9-15(13-14(3)4)10-12-16(5,6)11-8-2/h7-8H,1-2,9,11H2,3-6H3
InChIKeyALYNKAHFTMAHGQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.66
Rot. Bonds4

About 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne

4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne (PubChem CID 102235025) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne.

Molecular Properties

Compound Name4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne
PubChem CID102235025
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne
SMILESC=CCC(=C=C(C)C)C#CC(C)(C)CC=C
InChIInChI=1S/C16H22/c1-7-9-15(13-14(3)4)10-12-16(5,6)11-8-2/h7-8H,1-2,9,11H2,3-6H3
InChIKeyALYNKAHFTMAHGQ-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.66
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 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne?
The IUPAC name of 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne (CID 102235025) is 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne.
What is the SMILES notation for 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne?
The canonical SMILES for 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne is C=CCC(=C=C(C)C)C#CC(C)(C)CC=C.
What is the InChIKey of 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne?
The InChIKey is ALYNKAHFTMAHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-7-9-15(13-14(3)4)10-12-16(5,6)11-8-2/h7-8H,1-2,9,11H2,3-6H3.
What are the key properties of 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne?
4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne has a molecular weight of 214.35 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,9-trimethyl-7-prop-2-enyldeca-1,7,8-trien-5-yne is sourced from PubChem (CID 102235025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).