[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate

C15H30O3 — CID 10244256

IUPAC[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate
SMILESCCCC[C@H](CCC)[C@@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C15H30O3/c1-6-8-10-12(9-7-2)13(16)11-18-14(17)15(3,4)5/h12-13,16H,6-11H2,1-5H3/t12-,13-/m0/s1
InChIKeyGCJBBYVWPRKIBL-STQMWFEESA-N
MW258.40 g/mol
LogP3.54
Rot. Bonds8

About [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate

[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate (PubChem CID 10244256) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate
PubChem CID10244256
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate
SMILESCCCC[C@H](CCC)[C@@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C15H30O3/c1-6-8-10-12(9-7-2)13(16)11-18-14(17)15(3,4)5/h12-13,16H,6-11H2,1-5H3/t12-,13-/m0/s1
InChIKeyGCJBBYVWPRKIBL-STQMWFEESA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-butylnonan-4-ol
CID 173066814
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate
CID 87633887
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
heptadecyl 2,2-dimethylpropanoate
CID 568514
methyl 2-methyl-3-propylheptanoate
CID 123579979
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
2-butylhexane-1,3-diol
CID 18522832

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate (CID 10244256) is [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate is CCCC[C@H](CCC)[C@@H](O)COC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate?
The InChIKey is GCJBBYVWPRKIBL-STQMWFEESA-N. The full InChI is InChI=1S/C15H30O3/c1-6-8-10-12(9-7-2)13(16)11-18-14(17)15(3,4)5/h12-13,16H,6-11H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate?
[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate has a molecular weight of 258.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10244256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).