ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate

C17H25NO4 — CID 175013002

IUPACethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
SMILESCCC=CC1(CC(NC(C)=O)C(=O)OCC)C=CC(O)=CC1
InChIInChI=1S/C17H25NO4/c1-4-6-9-17(10-7-14(20)8-11-17)12-15(18-13(3)19)16(21)22-5-2/h6-10,15,20H,4-5,11-12H2,1-3H3,(H,18,19)
InChIKeyJIGCUZWSUGBSMN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate

ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate (PubChem CID 175013002) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
PubChem CID175013002
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
SMILESCCC=CC1(CC(NC(C)=O)C(=O)OCC)C=CC(O)=CC1
InChIInChI=1S/C17H25NO4/c1-4-6-9-17(10-7-14(20)8-11-17)12-15(18-13(3)19)16(21)22-5-2/h6-10,15,20H,4-5,11-12H2,1-3H3,(H,18,19)
InChIKeyJIGCUZWSUGBSMN-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
The IUPAC name of ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate (CID 175013002) is ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
The canonical SMILES for ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate is CCC=CC1(CC(NC(C)=O)C(=O)OCC)C=CC(O)=CC1.
What is the InChIKey of ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
The InChIKey is JIGCUZWSUGBSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-6-9-17(10-7-14(20)8-11-17)12-15(18-13(3)19)16(21)22-5-2/h6-10,15,20H,4-5,11-12H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate has a molecular weight of 307.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-(1-but-1-enyl-4-hydroxycyclohexa-2,4-dien-1-yl)propanoate is sourced from PubChem (CID 175013002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).