1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate

C20H36O4 — CID 91713676

IUPAC1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C20H36O4/c1-16(2)9-8-10-18(5)13-14-23-19(21)11-6-7-12-20(22)24-15-17(3)4/h9,17-18H,6-8,10-15H2,1-5H3
InChIKeyPUYZMUIRNVXGCD-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.06
Rot. Bonds13

About 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate

1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate (PubChem CID 91713676) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate.

Molecular Properties

Compound Name1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
PubChem CID91713676
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C20H36O4/c1-16(2)9-8-10-18(5)13-14-23-19(21)11-6-7-12-20(22)24-15-17(3)4/h9,17-18H,6-8,10-15H2,1-5H3
InChIKeyPUYZMUIRNVXGCD-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate with MolForge

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Related Compounds

3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate
CID 172627016
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
(6S)-2,6-dimethyl-8-(2-methylpropoxy)oct-2-ene
CID 173253621
3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate?
The IUPAC name of 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate (CID 91713676) is 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate.
What is the SMILES notation for 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate?
The canonical SMILES for 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate is CC(C)=CCCC(C)CCOC(=O)CCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate?
The InChIKey is PUYZMUIRNVXGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-16(2)9-8-10-18(5)13-14-23-19(21)11-6-7-12-20(22)24-15-17(3)4/h9,17-18H,6-8,10-15H2,1-5H3.
What are the key properties of 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate?
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate is sourced from PubChem (CID 91713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).