6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate

C15H28O4 — CID 91713788

IUPAC6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C15H28O4/c1-5-10-18-14(16)8-6-7-9-15(17)19-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyYQBGGMPITLHJSC-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds10

About 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate

6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate (PubChem CID 91713788) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
PubChem CID91713788
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C15H28O4/c1-5-10-18-14(16)8-6-7-9-15(17)19-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyYQBGGMPITLHJSC-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
propyl 10-methylundecanoate
CID 138489997
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244
5-hexanoyloxyhexyl hexanoate
CID 102240365

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate?
The IUPAC name of 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate (CID 91713788) is 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate.
What is the SMILES notation for 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate?
The canonical SMILES for 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate is CCCOC(=O)CCCCC(=O)OC(C)CC(C)C.
What is the InChIKey of 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate?
The InChIKey is YQBGGMPITLHJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-10-18-14(16)8-6-7-9-15(17)19-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate?
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate is sourced from PubChem (CID 91713788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).