(2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid

C18H30O6 — CID 162923866

IUPAC(2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@]1(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)/t14-,18+/m1/s1
InChIKeyMOQSEPITIGAHKF-KDOFPFPSSA-N
MW342.43 g/mol
LogP3.47
Rot. Bonds12

About (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid

(2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid (PubChem CID 162923866) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid
PubChem CID162923866
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@]1(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)/t14-,18+/m1/s1
InChIKeyMOQSEPITIGAHKF-KDOFPFPSSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid?
The IUPAC name of (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid (CID 162923866) is (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid?
The canonical SMILES for (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid is CCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)OC)CCC(=O)O1.
What is the InChIKey of (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid?
The InChIKey is MOQSEPITIGAHKF-KDOFPFPSSA-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)/t14-,18+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid?
(2S)-2-[(2S)-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 (2S)-2-[(2S)-2-methoxycarbonyl-5-oxooxolan-2-yl]dodecanoic acid is sourced from PubChem (CID 162923866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).