3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc

C22H40O3Zn — CID 174745069

IUPAC3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
SMILESCCCCCCCC/C=C\CCCCCCCCCC1OC1C(=O)O.[Zn]
InChIInChI=1S/C22H40O3.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25-20)22(23)24;/h9-10,20-21H,2-8,11-19H2,1H3,(H,23,24);/b10-9-;
InChIKeyYAROGPSRUHXYCE-KVVVOXFISA-N
MW417.95 g/mol
LogP6.65
Rot. Bonds18

About 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc

3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc (PubChem CID 174745069) has the molecular formula C22H40O3Zn and a molecular weight of 417.95 g/mol. Its IUPAC name is 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc.

Molecular Properties

Compound Name3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
PubChem CID174745069
Molecular FormulaC22H40O3Zn
Molecular Weight417.95 g/mol
Exact Mass416.23
IUPAC Name3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
SMILESCCCCCCCC/C=C\CCCCCCCCCC1OC1C(=O)O.[Zn]
InChIInChI=1S/C22H40O3.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25-20)22(23)24;/h9-10,20-21H,2-8,11-19H2,1H3,(H,23,24);/b10-9-;
InChIKeyYAROGPSRUHXYCE-KVVVOXFISA-N
XLogP6.65
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.95
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
(3R)-3-propyloxirane-2-carboxylic acid
CID 54567542
carbonic acid;(Z)-octadec-9-ene
CID 87599003
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate
CID 156679660
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc?
The IUPAC name of 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc (CID 174745069) is 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc.
What is the SMILES notation for 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc?
The canonical SMILES for 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc is CCCCCCCC/C=C\CCCCCCCCCC1OC1C(=O)O.[Zn].
What is the InChIKey of 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc?
The InChIKey is YAROGPSRUHXYCE-KVVVOXFISA-N. The full InChI is InChI=1S/C22H40O3.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25-20)22(23)24;/h9-10,20-21H,2-8,11-19H2,1H3,(H,23,24);/b10-9-;.
What are the key properties of 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc?
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc has a molecular weight of 417.95 g/mol, XLogP of 6.65, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc is sourced from PubChem (CID 174745069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).