12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate

C20H36N2O4 — CID 54303921

IUPAC12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCCCCCCCCCCOC(=O)C/C(C)=N/[H]
InChIInChI=1S/C20H36N2O4/c1-17(21)15-19(23)25-13-11-9-7-5-3-4-6-8-10-12-14-26-20(24)16-18(2)22/h21-22H,3-16H2,1-2H3/b21-17+,22-18+
InChIKeySGDLPMIOXVEHBR-KSTNYAOJSA-N
MW368.52 g/mol
LogP4.83
Rot. Bonds17

About 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate

12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate (PubChem CID 54303921) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate.

Molecular Properties

Compound Name12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate
PubChem CID54303921
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCCCCCCCCCCOC(=O)C/C(C)=N/[H]
InChIInChI=1S/C20H36N2O4/c1-17(21)15-19(23)25-13-11-9-7-5-3-4-6-8-10-12-14-26-20(24)16-18(2)22/h21-22H,3-16H2,1-2H3/b21-17+,22-18+
InChIKeySGDLPMIOXVEHBR-KSTNYAOJSA-N
XLogP4.83
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate?
The IUPAC name of 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate (CID 54303921) is 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate.
What is the SMILES notation for 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate?
The canonical SMILES for 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCCCCCCCCCCCOC(=O)C/C(C)=N/[H].
What is the InChIKey of 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate?
The InChIKey is SGDLPMIOXVEHBR-KSTNYAOJSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-17(21)15-19(23)25-13-11-9-7-5-3-4-6-8-10-12-14-26-20(24)16-18(2)22/h21-22H,3-16H2,1-2H3/b21-17+,22-18+.
What are the key properties of 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate?
12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate has a molecular weight of 368.52 g/mol, XLogP of 4.83, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-iminobutanoyloxy)dodecyl 3-iminobutanoate is sourced from PubChem (CID 54303921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).