dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate

C17H30O5 — CID 10245121

IUPACdimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
SMILESCCCCCCCCC[C@@H]1C[C@H](C(=O)OC)O[C@@H]1C(=O)OC
InChIInChI=1S/C17H30O5/c1-4-5-6-7-8-9-10-11-13-12-14(16(18)20-2)22-15(13)17(19)21-3/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyMYPOUZKEKXXPCJ-KFWWJZLASA-N
MW314.42 g/mol
LogP3.25
Rot. Bonds10

About dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate

dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate (PubChem CID 10245121) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
PubChem CID10245121
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namedimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
SMILESCCCCCCCCC[C@@H]1C[C@H](C(=O)OC)O[C@@H]1C(=O)OC
InChIInChI=1S/C17H30O5/c1-4-5-6-7-8-9-10-11-13-12-14(16(18)20-2)22-15(13)17(19)21-3/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyMYPOUZKEKXXPCJ-KFWWJZLASA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
ethyl 3,5-diheptyloxolane-2-carboxylate
CID 18988253
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
CID 11817381
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate
CID 15399679
1,2-dioctylcyclopropane
CID 21337627
1-hexyl-2-undecylcyclopropane
CID 58049498

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate (CID 10245121) is dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate is CCCCCCCCC[C@@H]1C[C@H](C(=O)OC)O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate?
The InChIKey is MYPOUZKEKXXPCJ-KFWWJZLASA-N. The full InChI is InChI=1S/C17H30O5/c1-4-5-6-7-8-9-10-11-13-12-14(16(18)20-2)22-15(13)17(19)21-3/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate?
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate has a molecular weight of 314.42 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate is sourced from PubChem (CID 10245121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).