acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol

C25H46O6 — CID 87989877

IUPACacetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol
SMILESC=CCOCCO.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)=O
InChIInChI=1S/C20H36O4.C5H10O2/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21;1-2-4-7-5-3-6/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3;2,6H,1,3-5H2/b13-10-;/t19-;/m1./s1
InChIKeyYSQSRBVIKCSXGC-DWUIFXBBSA-N
MW442.64 g/mol
LogP5.27
Rot. Bonds19

About acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol

acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol (PubChem CID 87989877) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol.

Molecular Properties

Compound Nameacetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol
PubChem CID87989877
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Nameacetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol
SMILESC=CCOCCO.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)=O
InChIInChI=1S/C20H36O4.C5H10O2/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21;1-2-4-7-5-3-6/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3;2,6H,1,3-5H2/b13-10-;/t19-;/m1./s1
InChIKeyYSQSRBVIKCSXGC-DWUIFXBBSA-N
XLogP5.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173004932
4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
CID 154102065
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970

Frequently Asked Questions

What is the IUPAC name of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol?
The IUPAC name of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol (CID 87989877) is acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol.
What is the SMILES notation for acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol?
The canonical SMILES for acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol is C=CCOCCO.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)=O.
What is the InChIKey of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol?
The InChIKey is YSQSRBVIKCSXGC-DWUIFXBBSA-N. The full InChI is InChI=1S/C20H36O4.C5H10O2/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21;1-2-4-7-5-3-6/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3;2,6H,1,3-5H2/b13-10-;/t19-;/m1./s1.
What are the key properties of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol?
acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol has a molecular weight of 442.64 g/mol, XLogP of 5.27, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol is sourced from PubChem (CID 87989877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).