5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate

C16H30O4 — CID 91706791

IUPAC5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCC(C)(C)C
InChIInChI=1S/C16H30O4/c1-13(2)8-7-11-19-14(17)9-6-10-15(18)20-12-16(3,4)5/h13H,6-12H2,1-5H3
InChIKeyDPZIMINTVOHKMA-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds9

About 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate

5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate (PubChem CID 91706791) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
PubChem CID91706791
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCC(C)(C)C
InChIInChI=1S/C16H30O4/c1-13(2)8-7-11-19-14(17)9-6-10-15(18)20-12-16(3,4)5/h13H,6-12H2,1-5H3
InChIKeyDPZIMINTVOHKMA-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
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

bis(4-methylpentyl) heptadecanedioate
CID 87117081
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
4-methylpentyl 16-methylheptadecanoate
CID 118937191
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate?
The IUPAC name of 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate (CID 91706791) is 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate is CC(C)CCCOC(=O)CCCC(=O)OCC(C)(C)C.
What is the InChIKey of 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate?
The InChIKey is DPZIMINTVOHKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-13(2)8-7-11-19-14(17)9-6-10-15(18)20-12-16(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate?
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91706791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).