6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one

C14H22O3 — CID 139309748

IUPAC6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one
SMILESCOC1=CC(CCCCC(C)=O)=CCC1OC
InChIInChI=1S/C14H22O3/c1-11(15)6-4-5-7-12-8-9-13(16-2)14(10-12)17-3/h8,10,13H,4-7,9H2,1-3H3
InChIKeyOPHQQFGIVZSWBF-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.01
Rot. Bonds7

About 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one

6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one (PubChem CID 139309748) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one.

Molecular Properties

Compound Name6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one
PubChem CID139309748
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one
SMILESCOC1=CC(CCCCC(C)=O)=CCC1OC
InChIInChI=1S/C14H22O3/c1-11(15)6-4-5-7-12-8-9-13(16-2)14(10-12)17-3/h8,10,13H,4-7,9H2,1-3H3
InChIKeyOPHQQFGIVZSWBF-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one?
The IUPAC name of 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one (CID 139309748) is 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one.
What is the SMILES notation for 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one?
The canonical SMILES for 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one is COC1=CC(CCCCC(C)=O)=CCC1OC.
What is the InChIKey of 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one?
The InChIKey is OPHQQFGIVZSWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(15)6-4-5-7-12-8-9-13(16-2)14(10-12)17-3/h8,10,13H,4-7,9H2,1-3H3.
What are the key properties of 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one?
6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)hexan-2-one is sourced from PubChem (CID 139309748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).