6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate

C19H30O4 — CID 91704794

IUPAC6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)CCCCC(=O)OCCC
InChIInChI=1S/C19H30O4/c1-6-13-22-18(20)9-7-8-10-19(21)23-17(14-16(4)5)12-11-15(2)3/h16-17H,2,6-10,13-14H2,1,3-5H3
InChIKeyHAPXMQCYLWKLTJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds10

About 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate

6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate (PubChem CID 91704794) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate.

Molecular Properties

Compound Name6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate
PubChem CID91704794
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)CCCCC(=O)OCCC
InChIInChI=1S/C19H30O4/c1-6-13-22-18(20)9-7-8-10-19(21)23-17(14-16(4)5)12-11-15(2)3/h16-17H,2,6-10,13-14H2,1,3-5H3
InChIKeyHAPXMQCYLWKLTJ-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate with MolForge

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Related Compounds

bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate
CID 91700392
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
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
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 91706190
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
propyl 10-methylundecanoate
CID 138489997
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
CID 91706429
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate?
The IUPAC name of 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate (CID 91704794) is 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate.
What is the SMILES notation for 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate?
The canonical SMILES for 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate is C=C(C)C#CC(CC(C)C)OC(=O)CCCCC(=O)OCCC.
What is the InChIKey of 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate?
The InChIKey is HAPXMQCYLWKLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-13-22-18(20)9-7-8-10-19(21)23-17(14-16(4)5)12-11-15(2)3/h16-17H,2,6-10,13-14H2,1,3-5H3.
What are the key properties of 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate?
6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate is sourced from PubChem (CID 91704794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).