3,3,5-trimethylundec-1-en-6-yn-5-yl acetate

C16H26O2 — CID 101351612

IUPAC3,3,5-trimethylundec-1-en-6-yn-5-yl acetate
SMILESC=CC(C)(C)CC(C)(C#CCCCC)OC(C)=O
InChIInChI=1S/C16H26O2/c1-7-9-10-11-12-16(6,18-14(3)17)13-15(4,5)8-2/h8H,2,7,9-10,13H2,1,3-6H3
InChIKeyWBRHZECSJOZKKO-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds6

About 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate

3,3,5-trimethylundec-1-en-6-yn-5-yl acetate (PubChem CID 101351612) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate.

Molecular Properties

Compound Name3,3,5-trimethylundec-1-en-6-yn-5-yl acetate
PubChem CID101351612
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3,3,5-trimethylundec-1-en-6-yn-5-yl acetate
SMILESC=CC(C)(C)CC(C)(C#CCCCC)OC(C)=O
InChIInChI=1S/C16H26O2/c1-7-9-10-11-12-16(6,18-14(3)17)13-15(4,5)8-2/h8H,2,7,9-10,13H2,1,3-6H3
InChIKeyWBRHZECSJOZKKO-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate?
The IUPAC name of 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate (CID 101351612) is 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate.
What is the SMILES notation for 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate?
The canonical SMILES for 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate is C=CC(C)(C)CC(C)(C#CCCCC)OC(C)=O.
What is the InChIKey of 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate?
The InChIKey is WBRHZECSJOZKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-9-10-11-12-16(6,18-14(3)17)13-15(4,5)8-2/h8H,2,7,9-10,13H2,1,3-6H3.
What are the key properties of 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate?
3,3,5-trimethylundec-1-en-6-yn-5-yl acetate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethylundec-1-en-6-yn-5-yl acetate is sourced from PubChem (CID 101351612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).