1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone

C16H26O3 — CID 150305675

IUPAC1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCCC(C)OC1(OC(C)CC)C=CC=CC1C(C)=O
InChIInChI=1S/C16H26O3/c1-6-12(3)18-16(19-13(4)7-2)11-9-8-10-15(16)14(5)17/h8-13,15H,6-7H2,1-5H3
InChIKeyGKNPZWVHUFZHGC-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.64
Rot. Bonds7

About 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone

1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 150305675) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID150305675
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCCC(C)OC1(OC(C)CC)C=CC=CC1C(C)=O
InChIInChI=1S/C16H26O3/c1-6-12(3)18-16(19-13(4)7-2)11-9-8-10-15(16)14(5)17/h8-13,15H,6-7H2,1-5H3
InChIKeyGKNPZWVHUFZHGC-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone (CID 150305675) is 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone is CCC(C)OC1(OC(C)CC)C=CC=CC1C(C)=O.
What is the InChIKey of 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is GKNPZWVHUFZHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-12(3)18-16(19-13(4)7-2)11-9-8-10-15(16)14(5)17/h8-13,15H,6-7H2,1-5H3.
What are the key properties of 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone?
1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 266.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-di(butan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 150305675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).