2-propylhexyl 2-methylpropanoate

C13H26O2 — CID 129131557

IUPAC2-propylhexyl 2-methylpropanoate
SMILESCCCCC(CCC)COC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-9-12(8-6-2)10-15-13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyLPAJRRYGUCMPGQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds8

About 2-propylhexyl 2-methylpropanoate

2-propylhexyl 2-methylpropanoate (PubChem CID 129131557) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-propylhexyl 2-methylpropanoate.

Molecular Properties

Compound Name2-propylhexyl 2-methylpropanoate
PubChem CID129131557
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-propylhexyl 2-methylpropanoate
SMILESCCCCC(CCC)COC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-9-12(8-6-2)10-15-13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyLPAJRRYGUCMPGQ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-propylpentyl 2-methylbutanoate
CID 155014190
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
2-propylundecyl acetate
CID 170849319
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylbutyl 2-methylpropanoate
CID 551315
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
2-butyloctyl carbamate
CID 22099120
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-pentylundecyl 2-ethylhexanoate
CID 11462797

Frequently Asked Questions

What is the IUPAC name of 2-propylhexyl 2-methylpropanoate?
The IUPAC name of 2-propylhexyl 2-methylpropanoate (CID 129131557) is 2-propylhexyl 2-methylpropanoate.
What is the SMILES notation for 2-propylhexyl 2-methylpropanoate?
The canonical SMILES for 2-propylhexyl 2-methylpropanoate is CCCCC(CCC)COC(=O)C(C)C.
What is the InChIKey of 2-propylhexyl 2-methylpropanoate?
The InChIKey is LPAJRRYGUCMPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-9-12(8-6-2)10-15-13(14)11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-propylhexyl 2-methylpropanoate?
2-propylhexyl 2-methylpropanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexyl 2-methylpropanoate is sourced from PubChem (CID 129131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).