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

C28H51NO4 — CID 90402501

IUPAC3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(O)C(/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)C(=O)O
InChIInChI=1S/C28H51NO4/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/h21-23,25,30,33H,5-20H2,1-4H3,(H,31,32)/b29-24+/t21-,22?,23-,25?,28-/m0/s1
InChIKeyLFFNEXALYPGOQL-RWMUTYSMSA-N
MW465.72 g/mol
LogP6.54
Rot. Bonds17

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

3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid (PubChem CID 90402501) has the molecular formula C28H51NO4 and a molecular weight of 465.72 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]octadecanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid
PubChem CID90402501
Molecular FormulaC28H51NO4
Molecular Weight465.72 g/mol
Exact Mass465.38
IUPAC Name3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(O)C(/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)C(=O)O
InChIInChI=1S/C28H51NO4/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/h21-23,25,30,33H,5-20H2,1-4H3,(H,31,32)/b29-24+/t21-,22?,23-,25?,28-/m0/s1
InChIKeyLFFNEXALYPGOQL-RWMUTYSMSA-N
XLogP6.54
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 56.54
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'}

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate
CID 102009797
1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate
CID 11326902
(1S,2R,3E,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 14570352
ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
CID 160583246
2-fluoro-3-hydroxytetradecanoic acid
CID 15738774
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-sulfanylicosanoic acid
CID 18417186
(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
CID 58300520
(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226
nonacosane-14,15-diol
CID 91509633

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]octadecanoic acid?
The IUPAC name of 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid (CID 90402501) is 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic 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]octadecanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid is CCCCCCCCCCCCCCCC(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]octadecanoic acid?
The InChIKey is LFFNEXALYPGOQL-RWMUTYSMSA-N. The full InChI is InChI=1S/C28H51NO4/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/h21-23,25,30,33H,5-20H2,1-4H3,(H,31,32)/b29-24+/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]octadecanoic acid?
3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid has a molecular weight of 465.72 g/mol, XLogP of 6.54, 17 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]octadecanoic acid is sourced from PubChem (CID 90402501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).