methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate

C13H22O3 — CID 122190259

IUPACmethyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)[C@@H](C1CCCCC1)[C@@H](C)O
InChIInChI=1S/C13H22O3/c1-9(13(15)16-3)12(10(2)14)11-7-5-4-6-8-11/h10-12,14H,1,4-8H2,2-3H3/t10-,12-/m1/s1
InChIKeyDSZWZFBXCJGVSX-ZYHUDNBSSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds4

About methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate

methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate (PubChem CID 122190259) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate
PubChem CID122190259
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)[C@@H](C1CCCCC1)[C@@H](C)O
InChIInChI=1S/C13H22O3/c1-9(13(15)16-3)12(10(2)14)11-7-5-4-6-8-11/h10-12,14H,1,4-8H2,2-3H3/t10-,12-/m1/s1
InChIKeyDSZWZFBXCJGVSX-ZYHUDNBSSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate?
The IUPAC name of methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate (CID 122190259) is methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate is C=C(C(=O)OC)[C@@H](C1CCCCC1)[C@@H](C)O.
What is the InChIKey of methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate?
The InChIKey is DSZWZFBXCJGVSX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(13(15)16-3)12(10(2)14)11-7-5-4-6-8-11/h10-12,14H,1,4-8H2,2-3H3/t10-,12-/m1/s1.
What are the key properties of methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate?
methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-cyclohexyl-4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 122190259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).