3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid

C28H49NO4 — CID 154277406

IUPAC3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid
SMILESCCCCCCCCCCCCCC=CC(O)C(/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)C(=O)O
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)25(26(31)32)29-24-20-21-19-23(27(21,2)3)28(24,4)33/h17-18,21-23,25,30,33H,5-16,19-20H2,1-4H3,(H,31,32)/b18-17?,29-24+/t21-,22?,23-,25?,28-/m0/s1
InChIKeyZEDFDQMIXWDBLM-RMXIMTGGSA-N
MW463.70 g/mol
LogP6.32
Rot. Bonds16

About 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid

3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid (PubChem CID 154277406) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid
PubChem CID154277406
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Name3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid
SMILESCCCCCCCCCCCCCC=CC(O)C(/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)C(=O)O
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)25(26(31)32)29-24-20-21-19-23(27(21,2)3)28(24,4)33/h17-18,21-23,25,30,33H,5-16,19-20H2,1-4H3,(H,31,32)/b18-17?,29-24+/t21-,22?,23-,25?,28-/m0/s1
InChIKeyZEDFDQMIXWDBLM-RMXIMTGGSA-N
XLogP6.32
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid with MolForge

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Related Compounds

propan-2-yl (E,2R,3R)-3-hydroxy-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoate
CID 11755900
propan-2-yl 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoate
CID 142728812
(1S,2R,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 23268112
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
(E)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439076
(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 163051310
2-[(E)-non-1-enyl]propanedioic acid
CID 156873732
2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-[(E)-dodec-1-enyl]propanedioic acid
CID 22107420
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(E)-2-ethylnon-3-enoic acid
CID 166071468

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid?
The IUPAC name of 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid (CID 154277406) is 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid?
The canonical SMILES for 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid is CCCCCCCCCCCCCC=CC(O)C(/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid?
The InChIKey is ZEDFDQMIXWDBLM-RMXIMTGGSA-N. The full InChI is InChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)25(26(31)32)29-24-20-21-19-23(27(21,2)3)28(24,4)33/h17-18,21-23,25,30,33H,5-16,19-20H2,1-4H3,(H,31,32)/b18-17?,29-24+/t21-,22?,23-,25?,28-/m0/s1.
What are the key properties of 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid?
3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid has a molecular weight of 463.70 g/mol, XLogP of 6.32, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid is sourced from PubChem (CID 154277406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).