N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide

C22H43NO2 — CID 164624970

IUPACN-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)C(C)(C)C
InChIInChI=1S/C22H43NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19(2)23-21(25)22(3,4)5/h17-20,24H,6-16H2,1-5H3,(H,23,25)/b18-17+/t19-,20-/m1/s1
InChIKeyXBBVAGIALUWQQF-WHBCWZOZSA-N
MW353.59 g/mol
LogP5.77
Rot. Bonds14

About N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide

N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 164624970) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide
PubChem CID164624970
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC NameN-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)C(C)(C)C
InChIInChI=1S/C22H43NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19(2)23-21(25)22(3,4)5/h17-20,24H,6-16H2,1-5H3,(H,23,25)/b18-17+/t19-,20-/m1/s1
InChIKeyXBBVAGIALUWQQF-WHBCWZOZSA-N
XLogP5.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

C16-Ceramide
CID 5283564
C2-Ceramide
CID 5497136
N-Hexanoylsphingosine
CID 5702613
Cer(d18:1/24:1(15Z))
CID 5283568
C24-Ceramide
CID 5283571
C8-Ceramide
CID 5702614
C18-Ceramide
CID 5283565
Cer(d18:1/20:0)
CID 5283566
Cer(d18:1/22:0)
CID 5283567
C26 Cer
CID 5283570
N-Lauroyl-D-erythro-sphingosine
CID 5283562
N-(oleoyl)-ceramide
CID 5283563

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide (CID 164624970) is N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide is CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is XBBVAGIALUWQQF-WHBCWZOZSA-N. The full InChI is InChI=1S/C22H43NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19(2)23-21(25)22(3,4)5/h17-20,24H,6-16H2,1-5H3,(H,23,25)/b18-17+/t19-,20-/m1/s1.
What are the key properties of N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide?
N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 353.59 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 164624970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).