2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate

C16H32O3 — CID 58096830

IUPAC2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate
SMILESCCCCC(C)(C)COC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C16H32O3/c1-8-9-10-16(6,7)11-18-15(17)19-14(12(2)3)13(4)5/h12-14H,8-11H2,1-7H3
InChIKeyIIAGNKWTLBMUBG-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.04
Rot. Bonds8

About 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate

2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate (PubChem CID 58096830) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate.

Molecular Properties

Compound Name2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate
PubChem CID58096830
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate
SMILESCCCCC(C)(C)COC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C16H32O3/c1-8-9-10-16(6,7)11-18-15(17)19-14(12(2)3)13(4)5/h12-14H,8-11H2,1-7H3
InChIKeyIIAGNKWTLBMUBG-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate?
The IUPAC name of 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate (CID 58096830) is 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate.
What is the SMILES notation for 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate?
The canonical SMILES for 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate is CCCCC(C)(C)COC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate?
The InChIKey is IIAGNKWTLBMUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-8-9-10-16(6,7)11-18-15(17)19-14(12(2)3)13(4)5/h12-14H,8-11H2,1-7H3.
What are the key properties of 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate?
2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate has a molecular weight of 272.43 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexyl 2,4-dimethylpentan-3-yl carbonate is sourced from PubChem (CID 58096830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).