4-O-(2-methylpropyl) 1-O-octyl butanedioate

C16H30O4 — CID 91701618

IUPAC4-O-(2-methylpropyl) 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C16H30O4/c1-4-5-6-7-8-9-12-19-15(17)10-11-16(18)20-13-14(2)3/h14H,4-13H2,1-3H3
InChIKeySHDUVTJORJLRRA-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.87
Rot. Bonds12

About 4-O-(2-methylpropyl) 1-O-octyl butanedioate

4-O-(2-methylpropyl) 1-O-octyl butanedioate (PubChem CID 91701618) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-octyl butanedioate
PubChem CID91701618
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name4-O-(2-methylpropyl) 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C16H30O4/c1-4-5-6-7-8-9-12-19-15(17)10-11-16(18)20-13-14(2)3/h14H,4-13H2,1-3H3
InChIKeySHDUVTJORJLRRA-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.87
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

1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470454

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropyl) 1-O-octyl butanedioate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-octyl butanedioate (CID 91701618) is 4-O-(2-methylpropyl) 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-octyl butanedioate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-octyl butanedioate is CCCCCCCCOC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-octyl butanedioate?
The InChIKey is SHDUVTJORJLRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-5-6-7-8-9-12-19-15(17)10-11-16(18)20-13-14(2)3/h14H,4-13H2,1-3H3.
What are the key properties of 4-O-(2-methylpropyl) 1-O-octyl butanedioate?
4-O-(2-methylpropyl) 1-O-octyl butanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpropyl) 1-O-octyl butanedioate is sourced from PubChem (CID 91701618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).