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

C15H24O2 — CID 530929

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl butanoate
SMILESC=C(C)C#CC(OC(=O)CCC)C(C)CCC
InChIInChI=1S/C15H24O2/c1-6-8-13(5)14(11-10-12(3)4)17-15(16)9-7-2/h13-14H,3,6-9H2,1-2,4-5H3
InChIKeyWDNQNIPOFVRVLL-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.71
Rot. Bonds6

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

2,6-dimethylnon-1-en-3-yn-5-yl butanoate (PubChem CID 530929) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl butanoate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl butanoate
PubChem CID530929
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl butanoate
SMILESC=C(C)C#CC(OC(=O)CCC)C(C)CCC
InChIInChI=1S/C15H24O2/c1-6-8-13(5)14(11-10-12(3)4)17-15(16)9-7-2/h13-14H,3,6-9H2,1-2,4-5H3
InChIKeyWDNQNIPOFVRVLL-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.71
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

4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732381
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 91706190
2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate
CID 531013
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
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-yl 2,2-dimethylpropanoate
CID 531140
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
CID 91706429
2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate
CID 531065
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
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
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl butanoate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl butanoate (CID 530929) is 2,6-dimethylnon-1-en-3-yn-5-yl butanoate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl butanoate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl butanoate is C=C(C)C#CC(OC(=O)CCC)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl butanoate?
The InChIKey is WDNQNIPOFVRVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-8-13(5)14(11-10-12(3)4)17-15(16)9-7-2/h13-14H,3,6-9H2,1-2,4-5H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl butanoate?
2,6-dimethylnon-1-en-3-yn-5-yl butanoate has a molecular weight of 236.35 g/mol, XLogP of 3.71, 6 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 butanoate is sourced from PubChem (CID 530929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).