10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate

C28H48O4 — CID 91729019

IUPAC10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
SMILESC=C(C)C#CC(OC(=O)CCCCCCCCC(=O)OCCCCCCC)C(C)CCC
InChIInChI=1S/C28H48O4/c1-6-8-9-14-17-23-31-27(29)19-15-12-10-11-13-16-20-28(30)32-26(22-21-24(3)4)25(5)18-7-2/h25-26H,3,6-20,23H2,1-2,4-5H3
InChIKeyATFDHOVOYGVREB-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.55
Rot. Bonds19

About 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate

10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate (PubChem CID 91729019) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate.

Molecular Properties

Compound Name10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
PubChem CID91729019
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
SMILESC=C(C)C#CC(OC(=O)CCCCCCCCC(=O)OCCCCCCC)C(C)CCC
InChIInChI=1S/C28H48O4/c1-6-8-9-14-17-23-31-27(29)19-15-12-10-11-13-16-20-28(30)32-26(22-21-24(3)4)25(5)18-7-2/h25-26H,3,6-20,23H2,1-2,4-5H3
InChIKeyATFDHOVOYGVREB-UHFFFAOYSA-N
XLogP7.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.55
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'}

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Related Compounds

6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
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-methylpropyl) pentanedioate
CID 91706190
2,6-dimethylnon-1-en-3-yn-5-yl butanoate
CID 530929
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
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
CID 91728687
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170

Frequently Asked Questions

What is the IUPAC name of 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate?
The IUPAC name of 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate (CID 91729019) is 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate.
What is the SMILES notation for 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate?
The canonical SMILES for 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate is C=C(C)C#CC(OC(=O)CCCCCCCCC(=O)OCCCCCCC)C(C)CCC.
What is the InChIKey of 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate?
The InChIKey is ATFDHOVOYGVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-6-8-9-14-17-23-31-27(29)19-15-12-10-11-13-16-20-28(30)32-26(22-21-24(3)4)25(5)18-7-2/h25-26H,3,6-20,23H2,1-2,4-5H3.
What are the key properties of 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate?
10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate has a molecular weight of 448.69 g/mol, XLogP of 7.55, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate is sourced from PubChem (CID 91729019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).