(2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid

C19H30O8 — CID 156582256

IUPAC(2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid
SMILESCC(=O)OCCCCCCCCCCC(C(=O)O)[C@@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C19H30O8/c1-14(20)26-13-9-7-5-3-2-4-6-8-10-15(17(22)23)19(18(24)25)12-11-16(21)27-19/h15H,2-13H2,1H3,(H,22,23)(H,24,25)/t15?,19-/m1/s1
InChIKeyJJSYSSRCBRHORK-XCWJXAQQSA-N
MW386.44 g/mol
LogP2.92
Rot. Bonds14

About (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid

(2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid (PubChem CID 156582256) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid
PubChem CID156582256
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name(2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid
SMILESCC(=O)OCCCCCCCCCCC(C(=O)O)[C@@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C19H30O8/c1-14(20)26-13-9-7-5-3-2-4-6-8-10-15(17(22)23)19(18(24)25)12-11-16(21)27-19/h15H,2-13H2,1H3,(H,22,23)(H,24,25)/t15?,19-/m1/s1
InChIKeyJJSYSSRCBRHORK-XCWJXAQQSA-N
XLogP2.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid (CID 156582256) is (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid is CC(=O)OCCCCCCCCCCC(C(=O)O)[C@@]1(C(=O)O)CCC(=O)O1.
What is the InChIKey of (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is JJSYSSRCBRHORK-XCWJXAQQSA-N. The full InChI is InChI=1S/C19H30O8/c1-14(20)26-13-9-7-5-3-2-4-6-8-10-15(17(22)23)19(18(24)25)12-11-16(21)27-19/h15H,2-13H2,1H3,(H,22,23)(H,24,25)/t15?,19-/m1/s1.
What are the key properties of (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid?
(2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 386.44 g/mol, XLogP of 2.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-11-acetyloxy-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 156582256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).