N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide

C30H61NO3 — CID 53481046

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1
InChIKeyUHWYQXNZIBLESO-URLMMPGGSA-N
MW483.82 g/mol
LogP8.23
Rot. Bonds27

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide (PubChem CID 53481046) has the molecular formula C30H61NO3 and a molecular weight of 483.82 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide
PubChem CID53481046
Molecular FormulaC30H61NO3
Molecular Weight483.82 g/mol
Exact Mass483.47
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1
InChIKeyUHWYQXNZIBLESO-URLMMPGGSA-N
XLogP8.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.82
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide (CID 53481046) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide?
The InChIKey is UHWYQXNZIBLESO-URLMMPGGSA-N. The full InChI is InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide has a molecular weight of 483.82 g/mol, XLogP of 8.23, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide is sourced from PubChem (CID 53481046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).