1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone

C16H20O3 — CID 145055882

IUPAC1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)C1=CCCC=C1)C1=CCCC=C1
InChIInChI=1S/C16H20O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h5,7,9-12H,3-4,6,8H2,1-2H3
InChIKeyYNHCSGSGHMOURP-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.10
Rot. Bonds5

About 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone

1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone (PubChem CID 145055882) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone
PubChem CID145055882
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)C1=CCCC=C1)C1=CCCC=C1
InChIInChI=1S/C16H20O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h5,7,9-12H,3-4,6,8H2,1-2H3
InChIKeyYNHCSGSGHMOURP-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.10
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 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone?
The IUPAC name of 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone (CID 145055882) is 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone.
What is the SMILES notation for 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone?
The canonical SMILES for 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone is COC(OC)(C(=O)C1=CCCC=C1)C1=CCCC=C1.
What is the InChIKey of 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone?
The InChIKey is YNHCSGSGHMOURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h5,7,9-12H,3-4,6,8H2,1-2H3.
What are the key properties of 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone?
1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone has a molecular weight of 260.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone is sourced from PubChem (CID 145055882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).