acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene

C39H50O4 — CID 161344266

IUPACacetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)=O.Cc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C20H36O4.C19H14/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3;2-12H,1H3/b13-10-;/t19-;/m1./s1
InChIKeyVNBYMLROOBXCIN-DWUIFXBBSA-N
MW582.83 g/mol
LogP10.54
Rot. Bonds15

About acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene

acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene (PubChem CID 161344266) has the molecular formula C39H50O4 and a molecular weight of 582.83 g/mol. Its IUPAC name is acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene.

Molecular Properties

Compound Nameacetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene
PubChem CID161344266
Molecular FormulaC39H50O4
Molecular Weight582.83 g/mol
Exact Mass582.37
IUPAC Nameacetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)=O.Cc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C20H36O4.C19H14/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3;2-12H,1H3/b13-10-;/t19-;/m1./s1
InChIKeyVNBYMLROOBXCIN-DWUIFXBBSA-N
XLogP10.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl (Z)-12-hydroxyoctadec-9-enoate;1-methylchrysene
CID 174907901
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381
[(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
[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 168953151
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;2-prop-2-enoxyethanol
CID 87989877
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
CID 154102065
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
acetyl (Z)-octadec-9-enoate
CID 11174744

Frequently Asked Questions

What is the IUPAC name of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene?
The IUPAC name of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene (CID 161344266) is acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene.
What is the SMILES notation for acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene?
The canonical SMILES for acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)=O.Cc1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene?
The InChIKey is VNBYMLROOBXCIN-DWUIFXBBSA-N. The full InChI is InChI=1S/C20H36O4.C19H14/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3;2-12H,1H3/b13-10-;/t19-;/m1./s1.
What are the key properties of acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene?
acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene has a molecular weight of 582.83 g/mol, XLogP of 10.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene is sourced from PubChem (CID 161344266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).