ethyl (Z)-3-carbamoylhex-2-enoate

C9H15NO3 — CID 139808766

IUPACethyl (Z)-3-carbamoylhex-2-enoate
SMILESCCC/C(=C/C(=O)OCC)C(N)=O
InChIInChI=1S/C9H15NO3/c1-3-5-7(9(10)12)6-8(11)13-4-2/h6H,3-5H2,1-2H3,(H2,10,12)/b7-6-
InChIKeyHSXRBMNQJBLACC-SREVYHEPSA-N
MW185.22 g/mol
LogP0.76
Rot. Bonds5

About ethyl (Z)-3-carbamoylhex-2-enoate

ethyl (Z)-3-carbamoylhex-2-enoate (PubChem CID 139808766) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (Z)-3-carbamoylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-carbamoylhex-2-enoate
PubChem CID139808766
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (Z)-3-carbamoylhex-2-enoate
SMILESCCC/C(=C/C(=O)OCC)C(N)=O
InChIInChI=1S/C9H15NO3/c1-3-5-7(9(10)12)6-8(11)13-4-2/h6H,3-5H2,1-2H3,(H2,10,12)/b7-6-
InChIKeyHSXRBMNQJBLACC-SREVYHEPSA-N
XLogP0.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-aminohex-2-enoate
CID 10986503
(Z)-3-carbamoylhex-2-enoic acid
CID 87098974
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl 3-decyltridec-2-enoate
CID 170650468
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate
CID 102494924
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-carbamoylhex-2-enoate?
The IUPAC name of ethyl (Z)-3-carbamoylhex-2-enoate (CID 139808766) is ethyl (Z)-3-carbamoylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-3-carbamoylhex-2-enoate?
The canonical SMILES for ethyl (Z)-3-carbamoylhex-2-enoate is CCC/C(=C/C(=O)OCC)C(N)=O.
What is the InChIKey of ethyl (Z)-3-carbamoylhex-2-enoate?
The InChIKey is HSXRBMNQJBLACC-SREVYHEPSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-5-7(9(10)12)6-8(11)13-4-2/h6H,3-5H2,1-2H3,(H2,10,12)/b7-6-.
What are the key properties of ethyl (Z)-3-carbamoylhex-2-enoate?
ethyl (Z)-3-carbamoylhex-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-carbamoylhex-2-enoate is sourced from PubChem (CID 139808766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).