N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide

C21H41NO3 — CID 10316196

IUPACN-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CCO)NC(C)=O
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)20(17-18-23)22-19(2)24/h15-16,20-21,23,25H,3-14,17-18H2,1-2H3,(H,22,24)/b16-15+/t20-,21+/m0/s1
InChIKeyYYZFFDMQIXGZGN-RJCGUJTNSA-N
MW355.56 g/mol
LogP4.49
Rot. Bonds17

About N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide

N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide (PubChem CID 10316196) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide
PubChem CID10316196
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC NameN-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CCO)NC(C)=O
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)20(17-18-23)22-19(2)24/h15-16,20-21,23,25H,3-14,17-18H2,1-2H3,(H,22,24)/b16-15+/t20-,21+/m0/s1
InChIKeyYYZFFDMQIXGZGN-RJCGUJTNSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide?
The IUPAC name of N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide (CID 10316196) is N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide.
What is the SMILES notation for N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide?
The canonical SMILES for N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CCO)NC(C)=O.
What is the InChIKey of N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide?
The InChIKey is YYZFFDMQIXGZGN-RJCGUJTNSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)20(17-18-23)22-19(2)24/h15-16,20-21,23,25H,3-14,17-18H2,1-2H3,(H,22,24)/b16-15+/t20-,21+/m0/s1.
What are the key properties of N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide?
N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide has a molecular weight of 355.56 g/mol, XLogP of 4.49, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S,4R)-1,4-dihydroxynonadec-5-en-3-yl]acetamide is sourced from PubChem (CID 10316196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).