3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione

C16H24O3 — CID 69498567

IUPAC3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(OCC)=C(CCCC)C(=O)C1=O
InChIInChI=1S/C16H24O3/c1-4-7-9-12-11-14(19-6-3)13(10-8-5-2)16(18)15(12)17/h11H,4-10H2,1-3H3
InChIKeyIBHJWJGVBNTHJY-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.74
Rot. Bonds8

About 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione

3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 69498567) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID69498567
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(OCC)=C(CCCC)C(=O)C1=O
InChIInChI=1S/C16H24O3/c1-4-7-9-12-11-14(19-6-3)13(10-8-5-2)16(18)15(12)17/h11H,4-10H2,1-3H3
InChIKeyIBHJWJGVBNTHJY-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione (CID 69498567) is 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione is CCCCC1=CC(OCC)=C(CCCC)C(=O)C1=O.
What is the InChIKey of 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is IBHJWJGVBNTHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-7-9-12-11-14(19-6-3)13(10-8-5-2)16(18)15(12)17/h11H,4-10H2,1-3H3.
What are the key properties of 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione?
3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 264.36 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 69498567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).