1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one

C19H32O2 — CID 67448003

IUPAC1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one
SMILESCCCCCCCCC(=O)C(OC)C1C(C)=CCC=C1C
InChIInChI=1S/C19H32O2/c1-5-6-7-8-9-10-14-17(20)19(21-4)18-15(2)12-11-13-16(18)3/h12-13,18-19H,5-11,14H2,1-4H3
InChIKeyQKDXBWOAUMAJHF-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.23
Rot. Bonds10

About 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one

1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one (PubChem CID 67448003) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one
PubChem CID67448003
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one
SMILESCCCCCCCCC(=O)C(OC)C1C(C)=CCC=C1C
InChIInChI=1S/C19H32O2/c1-5-6-7-8-9-10-14-17(20)19(21-4)18-15(2)12-11-13-16(18)3/h12-13,18-19H,5-11,14H2,1-4H3
InChIKeyQKDXBWOAUMAJHF-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one?
The IUPAC name of 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one (CID 67448003) is 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one.
What is the SMILES notation for 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one?
The canonical SMILES for 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one is CCCCCCCCC(=O)C(OC)C1C(C)=CCC=C1C.
What is the InChIKey of 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one?
The InChIKey is QKDXBWOAUMAJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-6-7-8-9-10-14-17(20)19(21-4)18-15(2)12-11-13-16(18)3/h12-13,18-19H,5-11,14H2,1-4H3.
What are the key properties of 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one?
1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one has a molecular weight of 292.46 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one is sourced from PubChem (CID 67448003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).