2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid

C18H30O6 — CID 162923865

IUPAC2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)C1(C(=O)OC)CCC(=O)O1
InChIInChI=1S/C18H30O6/c1-3-4-5-6-7-8-9-10-11-14(16(20)21)18(17(22)23-2)13-12-15(19)24-18/h14H,3-13H2,1-2H3,(H,20,21)
InChIKeyMOQSEPITIGAHKF-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.47
Rot. Bonds12

About 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid

2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid (PubChem CID 162923865) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid
PubChem CID162923865
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)C1(C(=O)OC)CCC(=O)O1
InChIInChI=1S/C18H30O6/c1-3-4-5-6-7-8-9-10-11-14(16(20)21)18(17(22)23-2)13-12-15(19)24-18/h14H,3-13H2,1-2H3,(H,20,21)
InChIKeyMOQSEPITIGAHKF-UHFFFAOYSA-N
XLogP3.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Isodecyl Citrate
CID 22287958
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
CID 5460247
4,5-Dicarboxy-gamma-pentadecanolactone
CID 316426
Supiculisporic Acid
CID 73448
5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate
CID 193112
Butyroyl Trihexyl Citrate
CID 21863462
methyl (2S)-2-[(2S)-1-methoxy-1-oxododecan-2-yl]-5-oxooxolane-2-carboxylate
CID 14412758
trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
CID 70685207
Spiculisporic acid C
CID 162923866
(2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 11451615
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate
CID 20831637
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
CID 20831685

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid?
The IUPAC name of 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid (CID 162923865) is 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid.
What is the SMILES notation for 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid?
The canonical SMILES for 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid is CCCCCCCCCCC(C(=O)O)C1(C(=O)OC)CCC(=O)O1.
What is the InChIKey of 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid?
The InChIKey is MOQSEPITIGAHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-3-4-5-6-7-8-9-10-11-14(16(20)21)18(17(22)23-2)13-12-15(19)24-18/h14H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid?
2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid has a molecular weight of 342.43 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid is sourced from PubChem (CID 162923865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).