ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate

C14H23NO3 — CID 80546657

IUPACethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(C)(C)CCC1=O
InChIInChI=1S/C14H23NO3/c1-4-18-13(17)6-5-10-15-11-9-14(2,3)8-7-12(15)16/h5-6H,4,7-11H2,1-3H3/b6-5+
InChIKeyYOERHHPACRSAQX-AATRIKPKSA-N
MW253.34 g/mol
LogP2.14
Rot. Bonds4

About ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate

ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate (PubChem CID 80546657) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate
PubChem CID80546657
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(C)(C)CCC1=O
InChIInChI=1S/C14H23NO3/c1-4-18-13(17)6-5-10-15-11-9-14(2,3)8-7-12(15)16/h5-6H,4,7-11H2,1-3H3/b6-5+
InChIKeyYOERHHPACRSAQX-AATRIKPKSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
CID 130244827
1-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
CID 137415151
2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
CID 145314573
methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
CID 145314603
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate
CID 145314665
6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate
CID 146274150
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] but-2-enedioate
CID 157315371
Ethyl 2-[(5-ethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate
CID 64343927
Ethyl 2-[(5-methyl-2-oxoazepan-1-yl)methyl]prop-2-enoate
CID 64345859
(E)-4-(5-tert-butyl-2-oxoazepan-1-yl)but-2-enoic acid
CID 64358537
Ethyl 2-[(5-tert-butyl-2-oxoazepan-1-yl)methyl]prop-2-enoate
CID 64358727
Ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate
CID 65286414

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate (CID 80546657) is ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCC(C)(C)CCC1=O.
What is the InChIKey of ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate?
The InChIKey is YOERHHPACRSAQX-AATRIKPKSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-18-13(17)6-5-10-15-11-9-14(2,3)8-7-12(15)16/h5-6H,4,7-11H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate?
ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate is sourced from PubChem (CID 80546657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).