naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate

C28H40O3 — CID 24881381

IUPACnaphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C28H40O3/c1-2-3-4-11-19-25(29)20-12-9-7-5-6-8-10-13-23-28(30)31-27-22-16-18-24-17-14-15-21-26(24)27/h9,12,14-18,21-22,25,29H,2-8,10-11,13,19-20,23H2,1H3/b12-9-/t25-/m1/s1
InChIKeyXKTGOQUEGKDIIZ-CNPINADKSA-N
MW424.63 g/mol
LogP7.75
Rot. Bonds16

About naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate

naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 24881381) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namenaphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID24881381
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Namenaphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C28H40O3/c1-2-3-4-11-19-25(29)20-12-9-7-5-6-8-10-13-23-28(30)31-27-22-16-18-24-17-14-15-21-26(24)27/h9,12,14-18,21-22,25,29H,2-8,10-11,13,19-20,23H2,1H3/b12-9-/t25-/m1/s1
InChIKeyXKTGOQUEGKDIIZ-CNPINADKSA-N
XLogP7.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene
CID 161344266
acetyl (Z)-12-hydroxyoctadec-9-enoate;1-methylchrysene
CID 174907901
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
CID 175883907
CID 175883907
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
dinaphthalen-1-yl dodecanedioate
CID 14512922
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 24881381) is naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XKTGOQUEGKDIIZ-CNPINADKSA-N. The full InChI is InChI=1S/C28H40O3/c1-2-3-4-11-19-25(29)20-12-9-7-5-6-8-10-13-23-28(30)31-27-22-16-18-24-17-14-15-21-26(24)27/h9,12,14-18,21-22,25,29H,2-8,10-11,13,19-20,23H2,1H3/b12-9-/t25-/m1/s1.
What are the key properties of naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 424.63 g/mol, XLogP of 7.75, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 24881381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).