2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate

C16H26O2 — CID 531140

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
SMILESC=C(C)C#CC(OC(=O)C(C)(C)C)C(C)CCC
InChIInChI=1S/C16H26O2/c1-8-9-13(4)14(11-10-12(2)3)18-15(17)16(5,6)7/h13-14H,2,8-9H2,1,3-7H3
InChIKeyDDZBSMWOQSKQFI-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds4

About 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate

2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate (PubChem CID 531140) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
PubChem CID531140
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
SMILESC=C(C)C#CC(OC(=O)C(C)(C)C)C(C)CCC
InChIInChI=1S/C16H26O2/c1-8-9-13(4)14(11-10-12(2)3)18-15(17)16(5,6)7/h13-14H,2,8-9H2,1,3-7H3
InChIKeyDDZBSMWOQSKQFI-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate
CID 531065
2,6-dimethylnon-1-en-3-yn-5-yl butanoate
CID 530929
2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate
CID 531013
4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732381
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210
10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
CID 91729019
2,6-dimethylnon-1-en-3-yn-5-yloxy(tripropyl)silane
CID 531309
2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate
CID 530951
(2-methyl-6-methylidenedec-1-en-3-yn-5-yl) 2,2-dimethylpropanoate
CID 102399231
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
CID 91706429
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91741690

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate (CID 531140) is 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate is C=C(C)C#CC(OC(=O)C(C)(C)C)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate?
The InChIKey is DDZBSMWOQSKQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-8-9-13(4)14(11-10-12(2)3)18-15(17)16(5,6)7/h13-14H,2,8-9H2,1,3-7H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate?
2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate has a molecular weight of 250.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 531140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).