12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid

C24H46N2O3 — CID 135188477

IUPAC12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCC(C(=O)O)(N1CC1C)N1CC1C
InChIInChI=1S/C24H46N2O3/c1-4-5-6-12-15-22(27)16-13-10-8-7-9-11-14-17-24(23(28)29,25-18-20(25)2)26-19-21(26)3/h20-22,27H,4-19H2,1-3H3,(H,28,29)
InChIKeyQRORHDWLGQRSBF-UHFFFAOYSA-N
MW410.64 g/mol
LogP5.02
Rot. Bonds18

About 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid

12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid (PubChem CID 135188477) has the molecular formula C24H46N2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid.

Molecular Properties

Compound Name12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid
PubChem CID135188477
Molecular FormulaC24H46N2O3
Molecular Weight410.64 g/mol
Exact Mass410.35
IUPAC Name12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCC(C(=O)O)(N1CC1C)N1CC1C
InChIInChI=1S/C24H46N2O3/c1-4-5-6-12-15-22(27)16-13-10-8-7-9-11-14-17-24(23(28)29,25-18-20(25)2)26-19-21(26)3/h20-22,27H,4-19H2,1-3H3,(H,28,29)
InChIKeyQRORHDWLGQRSBF-UHFFFAOYSA-N
XLogP5.02
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
CID 175431331
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
octadecane-8,11-diol
CID 101412726
2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
CID 88670626
18,21-dihydroxytriacontanoic acid
CID 169277047
(7R)-hexatriacontan-7-ol
CID 88529159
tetracosan-6-ol
CID 154265400
tetratetracontan-22-ol
CID 91434437
icosan-9-ol
CID 11983377
nonacosane-7,20-diol
CID 174949468

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid?
The IUPAC name of 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid (CID 135188477) is 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid.
What is the SMILES notation for 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid?
The canonical SMILES for 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid is CCCCCCC(O)CCCCCCCCCC(C(=O)O)(N1CC1C)N1CC1C.
What is the InChIKey of 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid?
The InChIKey is QRORHDWLGQRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O3/c1-4-5-6-12-15-22(27)16-13-10-8-7-9-11-14-17-24(23(28)29,25-18-20(25)2)26-19-21(26)3/h20-22,27H,4-19H2,1-3H3,(H,28,29).
What are the key properties of 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid?
12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid has a molecular weight of 410.64 g/mol, XLogP of 5.02, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid is sourced from PubChem (CID 135188477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).