[(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate

C13H26O3 — CID 14710876

IUPAC[(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate
SMILESCC[C@@H](O)[C@@H](C)[C@H](OC(=O)C(C)C)C(C)C
InChIInChI=1S/C13H26O3/c1-7-11(14)10(6)12(8(2)3)16-13(15)9(4)5/h8-12,14H,7H2,1-6H3/t10-,11-,12-/m1/s1
InChIKeyWDCSYGZAOLLBMT-IJLUTSLNSA-N
MW230.35 g/mol
LogP2.62
Rot. Bonds6

About [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate

[(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate (PubChem CID 14710876) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate
PubChem CID14710876
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name[(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate
SMILESCC[C@@H](O)[C@@H](C)[C@H](OC(=O)C(C)C)C(C)C
InChIInChI=1S/C13H26O3/c1-7-11(14)10(6)12(8(2)3)16-13(15)9(4)5/h8-12,14H,7H2,1-6H3/t10-,11-,12-/m1/s1
InChIKeyWDCSYGZAOLLBMT-IJLUTSLNSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate (CID 14710876) is [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate is CC[C@@H](O)[C@@H](C)[C@H](OC(=O)C(C)C)C(C)C.
What is the InChIKey of [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate?
The InChIKey is WDCSYGZAOLLBMT-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H26O3/c1-7-11(14)10(6)12(8(2)3)16-13(15)9(4)5/h8-12,14H,7H2,1-6H3/t10-,11-,12-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate?
[(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate has a molecular weight of 230.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-hydroxy-2,4-dimethylheptan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 14710876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).