dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate

C18H33NO4 — CID 167376503

IUPACdipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate
SMILES[H]/N=C(\C(=O)OC(C)C)C(CC)(CC)C(CC)CC(=O)OC(C)C
InChIInChI=1S/C18H33NO4/c1-8-14(11-15(20)22-12(4)5)18(9-2,10-3)16(19)17(21)23-13(6)7/h12-14,19H,8-11H2,1-7H3/b19-16+
InChIKeySJIASDXDKDRHLK-KNTRCKAVSA-N
MW327.47 g/mol
LogP4.13
Rot. Bonds10

About dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate

dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate (PubChem CID 167376503) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate.

Molecular Properties

Compound Namedipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate
PubChem CID167376503
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Namedipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate
SMILES[H]/N=C(\C(=O)OC(C)C)C(CC)(CC)C(CC)CC(=O)OC(C)C
InChIInChI=1S/C18H33NO4/c1-8-14(11-15(20)22-12(4)5)18(9-2,10-3)16(19)17(21)23-13(6)7/h12-14,19H,8-11H2,1-7H3/b19-16+
InChIKeySJIASDXDKDRHLK-KNTRCKAVSA-N
XLogP4.13
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate?
The IUPAC name of dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate (CID 167376503) is dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate.
What is the SMILES notation for dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate?
The canonical SMILES for dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate is [H]/N=C(\C(=O)OC(C)C)C(CC)(CC)C(CC)CC(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate?
The InChIKey is SJIASDXDKDRHLK-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H33NO4/c1-8-14(11-15(20)22-12(4)5)18(9-2,10-3)16(19)17(21)23-13(6)7/h12-14,19H,8-11H2,1-7H3/b19-16+.
What are the key properties of dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate?
dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate has a molecular weight of 327.47 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate is sourced from PubChem (CID 167376503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).