methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate

C17H32O4 — CID 10859571

IUPACmethyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate
SMILESCOC(=O)C[C@H](C)C[C@@H](C)CC(=O)C[C@H](C)C[C@@H](C)CO
InChIInChI=1S/C17H32O4/c1-12(6-14(3)10-17(20)21-5)8-16(19)9-13(2)7-15(4)11-18/h12-15,18H,6-11H2,1-5H3/t12-,13-,14-,15-/m1/s1
InChIKeyJYZQMACCRRAXKM-KBUPBQIOSA-N
MW300.44 g/mol
LogP3.22
Rot. Bonds11

About methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate

methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate (PubChem CID 10859571) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate.

Molecular Properties

Compound Namemethyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate
PubChem CID10859571
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namemethyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate
SMILESCOC(=O)C[C@H](C)C[C@@H](C)CC(=O)C[C@H](C)C[C@@H](C)CO
InChIInChI=1S/C17H32O4/c1-12(6-14(3)10-17(20)21-5)8-16(19)9-13(2)7-15(4)11-18/h12-15,18H,6-11H2,1-5H3/t12-,13-,14-,15-/m1/s1
InChIKeyJYZQMACCRRAXKM-KBUPBQIOSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate?
The IUPAC name of methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate (CID 10859571) is methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate.
What is the SMILES notation for methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate?
The canonical SMILES for methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate is COC(=O)C[C@H](C)C[C@@H](C)CC(=O)C[C@H](C)C[C@@H](C)CO.
What is the InChIKey of methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate?
The InChIKey is JYZQMACCRRAXKM-KBUPBQIOSA-N. The full InChI is InChI=1S/C17H32O4/c1-12(6-14(3)10-17(20)21-5)8-16(19)9-13(2)7-15(4)11-18/h12-15,18H,6-11H2,1-5H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate?
methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate has a molecular weight of 300.44 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate is sourced from PubChem (CID 10859571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).