ethyl (12R)-2,12-dihydroxyoctadec-9-enoate

C20H38O4 — CID 91253906

IUPACethyl (12R)-2,12-dihydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCC(O)C(=O)OCC
InChIInChI=1S/C20H38O4/c1-3-5-6-12-15-18(21)16-13-10-8-7-9-11-14-17-19(22)20(23)24-4-2/h10,13,18-19,21-22H,3-9,11-12,14-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyCFTGJWBIDWRXBH-MRTLOADZSA-N
MW342.52 g/mol
LogP4.53
Rot. Bonds16

About ethyl (12R)-2,12-dihydroxyoctadec-9-enoate

ethyl (12R)-2,12-dihydroxyoctadec-9-enoate (PubChem CID 91253906) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is ethyl (12R)-2,12-dihydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameethyl (12R)-2,12-dihydroxyoctadec-9-enoate
PubChem CID91253906
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Nameethyl (12R)-2,12-dihydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCC(O)C(=O)OCC
InChIInChI=1S/C20H38O4/c1-3-5-6-12-15-18(21)16-13-10-8-7-9-11-14-17-19(22)20(23)24-4-2/h10,13,18-19,21-22H,3-9,11-12,14-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyCFTGJWBIDWRXBH-MRTLOADZSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.53
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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Related Compounds

ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
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
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970

Frequently Asked Questions

What is the IUPAC name of ethyl (12R)-2,12-dihydroxyoctadec-9-enoate?
The IUPAC name of ethyl (12R)-2,12-dihydroxyoctadec-9-enoate (CID 91253906) is ethyl (12R)-2,12-dihydroxyoctadec-9-enoate.
What is the SMILES notation for ethyl (12R)-2,12-dihydroxyoctadec-9-enoate?
The canonical SMILES for ethyl (12R)-2,12-dihydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCC(O)C(=O)OCC.
What is the InChIKey of ethyl (12R)-2,12-dihydroxyoctadec-9-enoate?
The InChIKey is CFTGJWBIDWRXBH-MRTLOADZSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-6-12-15-18(21)16-13-10-8-7-9-11-14-17-19(22)20(23)24-4-2/h10,13,18-19,21-22H,3-9,11-12,14-17H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of ethyl (12R)-2,12-dihydroxyoctadec-9-enoate?
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12R)-2,12-dihydroxyoctadec-9-enoate is sourced from PubChem (CID 91253906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).