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

C31H55NO4 — CID 11755900

IUPACpropan-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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](/N=C1\C[C@H]2C[C@H](C2(C)C)[C@@]1(C)O)C(=O)OC(C)C
InChIInChI=1S/C31H55NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)28(29(34)36-23(2)3)32-27-22-24-21-26(30(24,4)5)31(27,6)35/h19-20,23-26,28,33,35H,7-18,21-22H2,1-6H3/b20-19+,32-27+/t24-,25-,26-,28-,31-/m1/s1
InChIKeyZQPCNCKFYCDZII-QRZBIDQUSA-N
MW505.78 g/mol
LogP7.18
Rot. Bonds17

About 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

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 (PubChem CID 11755900) has the molecular formula C31H55NO4 and a molecular weight of 505.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID11755900
Molecular FormulaC31H55NO4
Molecular Weight505.78 g/mol
Exact Mass505.41
IUPAC Namepropan-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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](/N=C1\C[C@H]2C[C@H](C2(C)C)[C@@]1(C)O)C(=O)OC(C)C
InChIInChI=1S/C31H55NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)28(29(34)36-23(2)3)32-27-22-24-21-26(30(24,4)5)31(27,6)35/h19-20,23-26,28,33,35H,7-18,21-22H2,1-6H3/b20-19+,32-27+/t24-,25-,26-,28-,31-/m1/s1
InChIKeyZQPCNCKFYCDZII-QRZBIDQUSA-N
XLogP7.18
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.78
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 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 with MolForge

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Related Compounds

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
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
propan-2-yl (E)-dodec-5-enoate
CID 91750680
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
(1S,2R,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 23268112
propan-2-yl (E)-dodec-4-enoate
CID 91750679
undec-3-en-2-ol
CID 174515693
(14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one
CID 167313659
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](/N=C1\C[C@H]2C[C@H](C2(C)C)[C@@]1(C)O)C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is ZQPCNCKFYCDZII-QRZBIDQUSA-N. The full InChI is InChI=1S/C31H55NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)28(29(34)36-23(2)3)32-27-22-24-21-26(30(24,4)5)31(27,6)35/h19-20,23-26,28,33,35H,7-18,21-22H2,1-6H3/b20-19+,32-27+/t24-,25-,26-,28-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 505.78 g/mol, XLogP of 7.18, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11755900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).