12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide

C42H82N2O4 — CID 70560050

IUPAC12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NCCCC1(NC(=O)CCCCCCCCCCC(O)CCCCCC)CC1
InChIInChI=1S/C42H82N2O4/c1-3-5-7-21-28-38(45)30-23-17-13-9-11-15-19-25-32-40(47)43-37-27-34-42(35-36-42)44-41(48)33-26-20-16-12-10-14-18-24-31-39(46)29-22-8-6-4-2/h38-39,45-46H,3-37H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyUYTJVVKBYHICIE-UHFFFAOYSA-N
MW679.13 g/mol
LogP11.00
Rot. Bonds37

About 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide

12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide (PubChem CID 70560050) has the molecular formula C42H82N2O4 and a molecular weight of 679.13 g/mol. Its IUPAC name is 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide.

Molecular Properties

Compound Name12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide
PubChem CID70560050
Molecular FormulaC42H82N2O4
Molecular Weight679.13 g/mol
Exact Mass678.63
IUPAC Name12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NCCCC1(NC(=O)CCCCCCCCCCC(O)CCCCCC)CC1
InChIInChI=1S/C42H82N2O4/c1-3-5-7-21-28-38(45)30-23-17-13-9-11-15-19-25-32-40(47)43-37-27-34-42(35-36-42)44-41(48)33-26-20-16-12-10-14-18-24-31-39(46)29-22-8-6-4-2/h38-39,45-46H,3-37H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyUYTJVVKBYHICIE-UHFFFAOYSA-N
XLogP11.00
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-N-octadecyloctadecanamide
CID 57160535
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
N-(16-hydroxyoctadecyl)decanamide
CID 90886549
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028
12-hydroxy-N-(2-hydroxyhexyl)octadecanamide
CID 22735081
N-(4,4-dihydroxybutyl)decanamide
CID 163472337
N-pentylicosanamide
CID 139961886
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide?
The IUPAC name of 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide (CID 70560050) is 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide.
What is the SMILES notation for 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide?
The canonical SMILES for 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide is CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC1(NC(=O)CCCCCCCCCCC(O)CCCCCC)CC1.
What is the InChIKey of 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide?
The InChIKey is UYTJVVKBYHICIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N2O4/c1-3-5-7-21-28-38(45)30-23-17-13-9-11-15-19-25-32-40(47)43-37-27-34-42(35-36-42)44-41(48)33-26-20-16-12-10-14-18-24-31-39(46)29-22-8-6-4-2/h38-39,45-46H,3-37H2,1-2H3,(H,43,47)(H,44,48).
What are the key properties of 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide?
12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide has a molecular weight of 679.13 g/mol, XLogP of 11.00, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-N-[3-[1-(12-hydroxyoctadecanoylamino)cyclopropyl]propyl]octadecanamide is sourced from PubChem (CID 70560050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).