tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate

C18H31NO3 — CID 18340032

IUPACtert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate
SMILESCC(C)=CCCCC1CCCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO3/c1-14(2)10-6-7-11-15-12-8-9-13-16(20)19(15)17(21)22-18(3,4)5/h10,15H,6-9,11-13H2,1-5H3
InChIKeyNRUMWQZKVNVAHF-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate

tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate (PubChem CID 18340032) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate
PubChem CID18340032
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate
SMILESCC(C)=CCCCC1CCCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO3/c1-14(2)10-6-7-11-15-12-8-9-13-16(20)19(15)17(21)22-18(3,4)5/h10,15H,6-9,11-13H2,1-5H3
InChIKeyNRUMWQZKVNVAHF-UHFFFAOYSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate (CID 18340032) is tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate is CC(C)=CCCCC1CCCCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate?
The InChIKey is NRUMWQZKVNVAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-14(2)10-6-7-11-15-12-8-9-13-16(20)19(15)17(21)22-18(3,4)5/h10,15H,6-9,11-13H2,1-5H3.
What are the key properties of tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate?
tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methylhex-4-enyl)-7-oxoazepane-1-carboxylate is sourced from PubChem (CID 18340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).