(2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid

C18H30O6 — CID 162857638

IUPAC(2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid
SMILESCCCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-14(16(20)21)18(17(22)23)13-12-15(19)24-18/h14H,2-13H2,1H3,(H,20,21)(H,22,23)/t14-,18+/m1/s1
InChIKeyBPDQGQLTDAEJHP-KDOFPFPSSA-N
MW342.43 g/mol
LogP3.77
Rot. Bonds13

About (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid

(2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid (PubChem CID 162857638) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid
PubChem CID162857638
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid
SMILESCCCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-14(16(20)21)18(17(22)23)13-12-15(19)24-18/h14H,2-13H2,1H3,(H,20,21)(H,22,23)/t14-,18+/m1/s1
InChIKeyBPDQGQLTDAEJHP-KDOFPFPSSA-N
XLogP3.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid (CID 162857638) is (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid is CCCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is BPDQGQLTDAEJHP-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-14(16(20)21)18(17(22)23)13-12-15(19)24-18/h14H,2-13H2,1H3,(H,20,21)(H,22,23)/t14-,18+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid?
(2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 342.43 g/mol, XLogP of 3.77, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-carboxydodecyl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 162857638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).