[(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate

C14H28O3 — CID 11368551

IUPAC[(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](C[C@@H](O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H28O3/c1-9(2)11(17-13(16)10(3)4)8-12(15)14(5,6)7/h9-12,15H,8H2,1-7H3/t11-,12-/m1/s1
InChIKeyKZAQPWDTXOCZMR-VXGBXAGGSA-N
MW244.37 g/mol
LogP3.01
Rot. Bonds5

About [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate

[(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate (PubChem CID 11368551) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate
PubChem CID11368551
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name[(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](C[C@@H](O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H28O3/c1-9(2)11(17-13(16)10(3)4)8-12(15)14(5,6)7/h9-12,15H,8H2,1-7H3/t11-,12-/m1/s1
InChIKeyKZAQPWDTXOCZMR-VXGBXAGGSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate (CID 11368551) is [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H](C[C@@H](O)C(C)(C)C)C(C)C.
What is the InChIKey of [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate?
The InChIKey is KZAQPWDTXOCZMR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H28O3/c1-9(2)11(17-13(16)10(3)4)8-12(15)14(5,6)7/h9-12,15H,8H2,1-7H3/t11-,12-/m1/s1.
What are the key properties of [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate?
[(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate has a molecular weight of 244.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 11368551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).