3-propylhexan-2-yl 2,2-dimethylpropanoate

C14H28O2 — CID 170042299

IUPAC3-propylhexan-2-yl 2,2-dimethylpropanoate
SMILESCCCC(CCC)C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-7-9-12(10-8-2)11(3)16-13(15)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyXNZWIJHJDFUKJZ-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds6

About 3-propylhexan-2-yl 2,2-dimethylpropanoate

3-propylhexan-2-yl 2,2-dimethylpropanoate (PubChem CID 170042299) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-propylhexan-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-propylhexan-2-yl 2,2-dimethylpropanoate
PubChem CID170042299
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-propylhexan-2-yl 2,2-dimethylpropanoate
SMILESCCCC(CCC)C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-7-9-12(10-8-2)11(3)16-13(15)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyXNZWIJHJDFUKJZ-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propylhexan-2-yl 2,2-dimethylpropanoate?
The IUPAC name of 3-propylhexan-2-yl 2,2-dimethylpropanoate (CID 170042299) is 3-propylhexan-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-propylhexan-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for 3-propylhexan-2-yl 2,2-dimethylpropanoate is CCCC(CCC)C(C)OC(=O)C(C)(C)C.
What is the InChIKey of 3-propylhexan-2-yl 2,2-dimethylpropanoate?
The InChIKey is XNZWIJHJDFUKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-7-9-12(10-8-2)11(3)16-13(15)14(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 3-propylhexan-2-yl 2,2-dimethylpropanoate?
3-propylhexan-2-yl 2,2-dimethylpropanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylhexan-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 170042299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).