[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate

C16H30O4 — CID 151303076

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
SMILESCC(CCCOC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-12(11-20-14(18)16(5,6)7)9-8-10-19-13(17)15(2,3)4/h12H,8-11H2,1-7H3
InChIKeyOCVDEOINEMUVBO-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.58
Rot. Bonds6

About [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate

[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate (PubChem CID 151303076) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
PubChem CID151303076
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
SMILESCC(CCCOC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-12(11-20-14(18)16(5,6)7)9-8-10-19-13(17)15(2,3)4/h12H,8-11H2,1-7H3
InChIKeyOCVDEOINEMUVBO-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.58
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

[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate
CID 122545219
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-methylpentyl 2-hydroxy-2-methylpropanoate
CID 89018775
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate (CID 151303076) is [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate is CC(CCCOC(=O)C(C)(C)C)COC(=O)C(C)(C)C.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate?
The InChIKey is OCVDEOINEMUVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-12(11-20-14(18)16(5,6)7)9-8-10-19-13(17)15(2,3)4/h12H,8-11H2,1-7H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate?
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 151303076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).