1,1-dicyclohexylethyl 2-iminopropanoate

C17H29NO2 — CID 123241890

IUPAC1,1-dicyclohexylethyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OC(C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H29NO2/c1-13(18)16(19)20-17(2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h14-15,18H,3-12H2,1-2H3/b18-13+
InChIKeyHVVHJWSBOOUJIX-QGOAFFKASA-N
MW279.42 g/mol
LogP4.49
Rot. Bonds4

About 1,1-dicyclohexylethyl 2-iminopropanoate

1,1-dicyclohexylethyl 2-iminopropanoate (PubChem CID 123241890) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1,1-dicyclohexylethyl 2-iminopropanoate.

Molecular Properties

Compound Name1,1-dicyclohexylethyl 2-iminopropanoate
PubChem CID123241890
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1,1-dicyclohexylethyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OC(C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H29NO2/c1-13(18)16(19)20-17(2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h14-15,18H,3-12H2,1-2H3/b18-13+
InChIKeyHVVHJWSBOOUJIX-QGOAFFKASA-N
XLogP4.49
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-dicyclohexylethyl 2-iminopropanoate?
The IUPAC name of 1,1-dicyclohexylethyl 2-iminopropanoate (CID 123241890) is 1,1-dicyclohexylethyl 2-iminopropanoate.
What is the SMILES notation for 1,1-dicyclohexylethyl 2-iminopropanoate?
The canonical SMILES for 1,1-dicyclohexylethyl 2-iminopropanoate is [H]/N=C(\C)C(=O)OC(C)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1-dicyclohexylethyl 2-iminopropanoate?
The InChIKey is HVVHJWSBOOUJIX-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(18)16(19)20-17(2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h14-15,18H,3-12H2,1-2H3/b18-13+.
What are the key properties of 1,1-dicyclohexylethyl 2-iminopropanoate?
1,1-dicyclohexylethyl 2-iminopropanoate has a molecular weight of 279.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexylethyl 2-iminopropanoate is sourced from PubChem (CID 123241890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).