dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate

C16H28O6 — CID 14992896

IUPACdimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCCCC1O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1
InChIInChI=1S/C16H28O6/c1-4-5-6-7-8-9-10-11-12-21-13(15(17)19-2)14(22-12)16(18)20-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyPAPAZRWCKLLIBR-ZIAGYGMSSA-N
MW316.39 g/mol
LogP2.58
Rot. Bonds10

About dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 14992896) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID14992896
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namedimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCCCC1O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1
InChIInChI=1S/C16H28O6/c1-4-5-6-7-8-9-10-11-12-21-13(15(17)19-2)14(22-12)16(18)20-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyPAPAZRWCKLLIBR-ZIAGYGMSSA-N
XLogP2.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-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

methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
CID 11817381
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate
CID 11195633
ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum
CID 176917612
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
(4S,5R)-2-hexyl-4,5-dimethyl-1,3-dioxolane
CID 76963947
(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane
CID 76963946
methyl (2S,3S)-3-tributylstannyloxirane-2-carboxylate
CID 15363581
methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate
CID 102002441
ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
CID 175480744

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate (CID 14992896) is dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate is CCCCCCCCCC1O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1.
What is the InChIKey of dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is PAPAZRWCKLLIBR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28O6/c1-4-5-6-7-8-9-10-11-12-21-13(15(17)19-2)14(22-12)16(18)20-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 316.39 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 14992896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).