ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate

C26H48O7 — CID 87091261

IUPACethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate
SMILESC=C.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C24H44O7.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25;1-2/h9-10,20,23-26,29-30H,2-8,11-19H2,1H3;1-2H2/b10-9-;/t20-,23+,24+;/m1./s1
InChIKeyJUHBDINYUHHSFV-XZFBULPMSA-N
MW472.66 g/mol
LogP4.01
Rot. Bonds21

About ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate

ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate (PubChem CID 87091261) has the molecular formula C26H48O7 and a molecular weight of 472.66 g/mol. Its IUPAC name is ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate
PubChem CID87091261
Molecular FormulaC26H48O7
Molecular Weight472.66 g/mol
Exact Mass472.34
IUPAC Nameethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate
SMILESC=C.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C24H44O7.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25;1-2/h9-10,20,23-26,29-30H,2-8,11-19H2,1H3;1-2H2/b10-9-;/t20-,23+,24+;/m1./s1
InChIKeyJUHBDINYUHHSFV-XZFBULPMSA-N
XLogP4.01
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate?
The IUPAC name of ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate (CID 87091261) is ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate?
The canonical SMILES for ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate is C=C.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate?
The InChIKey is JUHBDINYUHHSFV-XZFBULPMSA-N. The full InChI is InChI=1S/C24H44O7.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25;1-2/h9-10,20,23-26,29-30H,2-8,11-19H2,1H3;1-2H2/b10-9-;/t20-,23+,24+;/m1./s1.
What are the key properties of ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate?
ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate has a molecular weight of 472.66 g/mol, XLogP of 4.01, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87091261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).