methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate

C14H26O4 — CID 10848821

IUPACmethyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate
SMILESCCO[C@H](CC(=O)OC)[C@@]1(C)CC(C)(C)C[C@@H]1O
InChIInChI=1S/C14H26O4/c1-6-18-11(7-12(16)17-5)14(4)9-13(2,3)8-10(14)15/h10-11,15H,6-9H2,1-5H3/t10-,11+,14-/m0/s1
InChIKeySWRUCOYITONPNZ-WDMOLILDSA-N
MW258.36 g/mol
LogP2.14
Rot. Bonds5

About methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate

methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate (PubChem CID 10848821) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate
PubChem CID10848821
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namemethyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate
SMILESCCO[C@H](CC(=O)OC)[C@@]1(C)CC(C)(C)C[C@@H]1O
InChIInChI=1S/C14H26O4/c1-6-18-11(7-12(16)17-5)14(4)9-13(2,3)8-10(14)15/h10-11,15H,6-9H2,1-5H3/t10-,11+,14-/m0/s1
InChIKeySWRUCOYITONPNZ-WDMOLILDSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
The IUPAC name of methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate (CID 10848821) is methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate.
What is the SMILES notation for methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
The canonical SMILES for methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate is CCO[C@H](CC(=O)OC)[C@@]1(C)CC(C)(C)C[C@@H]1O.
What is the InChIKey of methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
The InChIKey is SWRUCOYITONPNZ-WDMOLILDSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-18-11(7-12(16)17-5)14(4)9-13(2,3)8-10(14)15/h10-11,15H,6-9H2,1-5H3/t10-,11+,14-/m0/s1.
What are the key properties of methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate has a molecular weight of 258.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-ethoxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate is sourced from PubChem (CID 10848821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).