(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid

C17H26O6 — CID 38352336

IUPAC(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid
SMILESC=CCCCCCCCC[C@@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C17H26O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h2,13H,1,3-12H2,(H,19,20)(H,21,22)/t13-,17-/m0/s1
InChIKeyRWDDRQIEJMAIIY-GUYCJALGSA-N
MW326.39 g/mol
LogP3.15
Rot. Bonds12

About (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid

(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid (PubChem CID 38352336) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid
PubChem CID38352336
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid
SMILESC=CCCCCCCCC[C@@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C17H26O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h2,13H,1,3-12H2,(H,19,20)(H,21,22)/t13-,17-/m0/s1
InChIKeyRWDDRQIEJMAIIY-GUYCJALGSA-N
XLogP3.15
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid (CID 38352336) is (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid is C=CCCCCCCCC[C@@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1.
What is the InChIKey of (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is RWDDRQIEJMAIIY-GUYCJALGSA-N. The full InChI is InChI=1S/C17H26O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h2,13H,1,3-12H2,(H,19,20)(H,21,22)/t13-,17-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid?
(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 38352336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).