1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate

C24H39ClO4 — CID 91706429

IUPAC1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
SMILESC=C(C)C#CC(OC(=O)CCCC(=O)OCCCCCCCCCl)C(C)CCC
InChIInChI=1S/C24H39ClO4/c1-5-13-21(4)22(17-16-20(2)3)29-24(27)15-12-14-23(26)28-19-11-9-7-6-8-10-18-25/h21-22H,2,5-15,18-19H2,1,3-4H3
InChIKeyRYVQVUMQJFFIQP-UHFFFAOYSA-N
MW427.03 g/mol
LogP6.21
Rot. Bonds16

About 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate

1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate (PubChem CID 91706429) has the molecular formula C24H39ClO4 and a molecular weight of 427.03 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
PubChem CID91706429
Molecular FormulaC24H39ClO4
Molecular Weight427.03 g/mol
Exact Mass426.25
IUPAC Name1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
SMILESC=C(C)C#CC(OC(=O)CCCC(=O)OCCCCCCCCCl)C(C)CCC
InChIInChI=1S/C24H39ClO4/c1-5-13-21(4)22(17-16-20(2)3)29-24(27)15-12-14-23(26)28-19-11-9-7-6-8-10-18-25/h21-22H,2,5-15,18-19H2,1,3-4H3
InChIKeyRYVQVUMQJFFIQP-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
CID 91729019
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
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
1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
CID 91706307
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
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
CID 531140
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate
CID 91702203
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
CID 91702124

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate (CID 91706429) is 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate is C=C(C)C#CC(OC(=O)CCCC(=O)OCCCCCCCCCl)C(C)CCC.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate?
The InChIKey is RYVQVUMQJFFIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClO4/c1-5-13-21(4)22(17-16-20(2)3)29-24(27)15-12-14-23(26)28-19-11-9-7-6-8-10-18-25/h21-22H,2,5-15,18-19H2,1,3-4H3.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate has a molecular weight of 427.03 g/mol, XLogP of 6.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate is sourced from PubChem (CID 91706429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).