methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C21H40O4 — CID 10784511

IUPACmethyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1CCC(=O)OC
InChIInChI=1S/C21H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-19(16-17-20(22)23-4)25-21(2,3)24-18/h18-19H,5-17H2,1-4H3/t18-,19+/m1/s1
InChIKeyUNFWLLPWKKBBBX-MOPGFXCFSA-N
MW356.55 g/mol
LogP5.77
Rot. Bonds14

About methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 10784511) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID10784511
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namemethyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1CCC(=O)OC
InChIInChI=1S/C21H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-19(16-17-20(22)23-4)25-21(2,3)24-18/h18-19H,5-17H2,1-4H3/t18-,19+/m1/s1
InChIKeyUNFWLLPWKKBBBX-MOPGFXCFSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate 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

(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate
CID 71587572
4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid
CID 164629066
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
Methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
CID 53317999
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
Therlanubutanolide A
CID 156582491
Methyl 5-(3-Methoxy-3-oxopropyl)tetrahydrofuran-2-carboxylate
CID 44632342
Sebacic acid, tetrahydrofurfuryl propyl ester
CID 91695806
Sebacic acid, butyl tetrahydrofurfuryl ester
CID 91695807
Sebacic acid, tetrahydrofurfuryl hexyl ester
CID 91695814
Sebacic acid, tetrahydrofurfuryl heptyl ester
CID 91695815
Sebacic acid, decyl tetrahydrofurfuryl ester
CID 91695816

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 10784511) is methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is UNFWLLPWKKBBBX-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-19(16-17-20(22)23-4)25-21(2,3)24-18/h18-19H,5-17H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 356.55 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 10784511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).