1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate

C15H25NO5 — CID 173061112

IUPAC1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(OC(=O)NCC1CCC(C=O)CC1)OC(=O)C(C)C
InChIInChI=1S/C15H25NO5/c1-10(2)14(18)20-11(3)21-15(19)16-8-12-4-6-13(9-17)7-5-12/h9-13H,4-8H2,1-3H3,(H,16,19)
InChIKeyLQBNGJYSFKVAIW-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.26
Rot. Bonds6

About 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate

1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 173061112) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate
PubChem CID173061112
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(OC(=O)NCC1CCC(C=O)CC1)OC(=O)C(C)C
InChIInChI=1S/C15H25NO5/c1-10(2)14(18)20-11(3)21-15(19)16-8-12-4-6-13(9-17)7-5-12/h9-13H,4-8H2,1-3H3,(H,16,19)
InChIKeyLQBNGJYSFKVAIW-UHFFFAOYSA-N
XLogP2.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate (CID 173061112) is 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate is CC(OC(=O)NCC1CCC(C=O)CC1)OC(=O)C(C)C.
What is the InChIKey of 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is LQBNGJYSFKVAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-10(2)14(18)20-11(3)21-15(19)16-8-12-4-6-13(9-17)7-5-12/h9-13H,4-8H2,1-3H3,(H,16,19).
What are the key properties of 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate?
1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 173061112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).