5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene

C12H16O — CID 88834503

IUPAC5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene
SMILESCCOC1(C2=CCC2)C=CC=CC1
InChIInChI=1S/C12H16O/c1-2-13-12(11-7-6-8-11)9-4-3-5-10-12/h3-5,7,9H,2,6,8,10H2,1H3
InChIKeyFPPAHJDFJWBVNE-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.00
Rot. Bonds3

About 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene

5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene (PubChem CID 88834503) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene
PubChem CID88834503
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene
SMILESCCOC1(C2=CCC2)C=CC=CC1
InChIInChI=1S/C12H16O/c1-2-13-12(11-7-6-8-11)9-4-3-5-10-12/h3-5,7,9H,2,6,8,10H2,1H3
InChIKeyFPPAHJDFJWBVNE-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene?
The IUPAC name of 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene (CID 88834503) is 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene is CCOC1(C2=CCC2)C=CC=CC1.
What is the InChIKey of 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene?
The InChIKey is FPPAHJDFJWBVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-13-12(11-7-6-8-11)9-4-3-5-10-12/h3-5,7,9H,2,6,8,10H2,1H3.
What are the key properties of 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene?
5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene has a molecular weight of 176.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobuten-1-yl)-5-ethoxycyclohexa-1,3-diene is sourced from PubChem (CID 88834503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).