acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate

C14H23NO5 — CID 145315243

IUPACacetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCN1CCCCCC1=O.CC(=O)O
InChIInChI=1S/C12H19NO3.C2H4O2/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14;1-2(3)4/h2,6H,3-5,7-10H2,1H3;1H3,(H,3,4)/b6-2-;
InChIKeyNQYVFQASCBQUCJ-FHERWMFHSA-N
MW285.34 g/mol
LogP1.60
Rot. Bonds4

About acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate

acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (PubChem CID 145315243) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.

Molecular Properties

Compound Nameacetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
PubChem CID145315243
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nameacetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCN1CCCCCC1=O.CC(=O)O
InChIInChI=1S/C12H19NO3.C2H4O2/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14;1-2(3)4/h2,6H,3-5,7-10H2,1H3;1H3,(H,3,4)/b6-2-;
InChIKeyNQYVFQASCBQUCJ-FHERWMFHSA-N
XLogP1.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pent-3-enoic acid
CID 145314565
6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
CID 145314594
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
CID 157315369
1-[(E)-but-2-enoyl]piperidin-2-one
CID 101396423
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
3-(2-oxopyrrolidin-1-yl)propyl acetate
CID 71390643
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate
CID 71988147
2-methyl-N-[6-(2-oxoazepan-1-yl)hexyl]prop-2-enamide;1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate;2-methyl-N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide;6-(2-oxoazepan-1-yl)hexyl 2-methylprop-2-enoate;N-[6-(2-oxoazepan-1-yl)hexyl]prop-2-enamide;6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]but-2-enoic acid;4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoic acid;N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide
CID 159103791

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The IUPAC name of acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (CID 145315243) is acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.
What is the SMILES notation for acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The canonical SMILES for acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is C/C=C\C(=O)OCCN1CCCCCC1=O.CC(=O)O.
What is the InChIKey of acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The InChIKey is NQYVFQASCBQUCJ-FHERWMFHSA-N. The full InChI is InChI=1S/C12H19NO3.C2H4O2/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14;1-2(3)4/h2,6H,3-5,7-10H2,1H3;1H3,(H,3,4)/b6-2-;.
What are the key properties of acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is sourced from PubChem (CID 145315243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).