(2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid

C18H28O6 — CID 156581156

IUPAC(2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid
SMILESC=CCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C18H28O6/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/h2,14H,1,3-13H2,(H,20,21)(H,22,23)/t14-,18+/m1/s1
InChIKeyZKFSQPMUJFDTGN-KDOFPFPSSA-N
MW340.42 g/mol
LogP3.54
Rot. Bonds13

About (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid

(2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid (PubChem CID 156581156) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid
PubChem CID156581156
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name(2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid
SMILESC=CCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C18H28O6/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/h2,14H,1,3-13H2,(H,20,21)(H,22,23)/t14-,18+/m1/s1
InChIKeyZKFSQPMUJFDTGN-KDOFPFPSSA-N
XLogP3.54
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.54
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-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid (CID 156581156) is (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid is C=CCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is ZKFSQPMUJFDTGN-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H28O6/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/h2,14H,1,3-13H2,(H,20,21)(H,22,23)/t14-,18+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid?
(2S)-2-[(1S)-1-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.54, 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-carboxydodec-11-enyl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 156581156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).