propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate

C14H18O4 — CID 87601617

IUPACpropyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate
SMILESCCCOC(=O)C1=CC(=C=O)CC=C1OCCC
InChIInChI=1S/C14H18O4/c1-3-7-17-13-6-5-11(10-15)9-12(13)14(16)18-8-4-2/h6,9H,3-5,7-8H2,1-2H3
InChIKeyMWKUBIYQUPMKGS-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.34
Rot. Bonds6

About propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate

propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 87601617) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namepropyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID87601617
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namepropyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate
SMILESCCCOC(=O)C1=CC(=C=O)CC=C1OCCC
InChIInChI=1S/C14H18O4/c1-3-7-17-13-6-5-11(10-15)9-12(13)14(16)18-8-4-2/h6,9H,3-5,7-8H2,1-2H3
InChIKeyMWKUBIYQUPMKGS-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate (CID 87601617) is propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate is CCCOC(=O)C1=CC(=C=O)CC=C1OCCC.
What is the InChIKey of propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is MWKUBIYQUPMKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-7-17-13-6-5-11(10-15)9-12(13)14(16)18-8-4-2/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate?
propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 87601617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).