trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione

C24H40O4 — CID 162905253

IUPACtrans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)[C@H]1C(=O)CC[C@H](O)C1=O
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22-23,27H,2-8,11-19H2,1H3/b10-9+/t22-,23-/m0/s1
InChIKeyDIZDLUFZVXBGIT-XSOUEMDHSA-N
MW392.58 g/mol
LogP5.50
Rot. Bonds16

About trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione

trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione (PubChem CID 162905253) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Nametrans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
PubChem CID162905253
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Nametrans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)[C@H]1C(=O)CC[C@H](O)C1=O
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22-23,27H,2-8,11-19H2,1H3/b10-9+/t22-,23-/m0/s1
InChIKeyDIZDLUFZVXBGIT-XSOUEMDHSA-N
XLogP5.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.50
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'}

Analyze trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione with MolForge

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Related Compounds

4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione
CID 14216465
(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one
CID 162894331
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(Z)-hexadec-9-enethioic S-acid
CID 121337660
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
(E)-triacont-15-ene-8,23-dione
CID 11849500
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(4S)-4-hexadec-9-enoylazepan-2-one
CID 91367749
5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione
CID 25158961
magnesium;hydride;octadec-9-enoic acid
CID 172995606
2-tridecanoylcyclopentan-1-one
CID 59066894

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione?
The IUPAC name of trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione (CID 162905253) is trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione.
What is the SMILES notation for trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione?
The canonical SMILES for trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione is CCCCCCCC/C=C/CCCCCCCC(=O)[C@H]1C(=O)CC[C@H](O)C1=O.
What is the InChIKey of trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione?
The InChIKey is DIZDLUFZVXBGIT-XSOUEMDHSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22-23,27H,2-8,11-19H2,1H3/b10-9+/t22-,23-/m0/s1.
What are the key properties of trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione?
trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione has a molecular weight of 392.58 g/mol, XLogP of 5.50, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 162905253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).