6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate

C16H27NO3 — CID 146274150

IUPAC6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCCCCCN1CCCCCC1=O
InChIInChI=1S/C16H27NO3/c1-2-10-16(19)20-14-9-4-3-7-12-17-13-8-5-6-11-15(17)18/h2,10H,3-9,11-14H2,1H3/b10-2-
InChIKeyMFTADHRWEAPDLG-SGAXSIHGSA-N
MW281.40 g/mol
LogP3.07
Rot. Bonds8

About 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate

6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate (PubChem CID 146274150) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate.

Molecular Properties

Compound Name6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate
PubChem CID146274150
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCCCCCN1CCCCCC1=O
InChIInChI=1S/C16H27NO3/c1-2-10-16(19)20-14-9-4-3-7-12-17-13-8-5-6-11-15(17)18/h2,10H,3-9,11-14H2,1H3/b10-2-
InChIKeyMFTADHRWEAPDLG-SGAXSIHGSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate?
The IUPAC name of 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate (CID 146274150) is 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate.
What is the SMILES notation for 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate?
The canonical SMILES for 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate is C/C=C\C(=O)OCCCCCCN1CCCCCC1=O.
What is the InChIKey of 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate?
The InChIKey is MFTADHRWEAPDLG-SGAXSIHGSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-10-16(19)20-14-9-4-3-7-12-17-13-8-5-6-11-15(17)18/h2,10H,3-9,11-14H2,1H3/b10-2-.
What are the key properties of 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate?
6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate has a molecular weight of 281.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxoazepan-1-yl)hexyl (Z)-but-2-enoate is sourced from PubChem (CID 146274150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).