1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one

C13H20O2 — CID 151696818

IUPAC1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
SMILESCOC1(C(=O)CC(C)(C)C)C=CCC=C1
InChIInChI=1S/C13H20O2/c1-12(2,3)10-11(14)13(15-4)8-6-5-7-9-13/h6-9H,5,10H2,1-4H3
InChIKeyRDSUYJDTCUGJAO-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds3

About 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one

1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 151696818) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
PubChem CID151696818
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
SMILESCOC1(C(=O)CC(C)(C)C)C=CCC=C1
InChIInChI=1S/C13H20O2/c1-12(2,3)10-11(14)13(15-4)8-6-5-7-9-13/h6-9H,5,10H2,1-4H3
InChIKeyRDSUYJDTCUGJAO-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one (CID 151696818) is 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one is COC1(C(=O)CC(C)(C)C)C=CCC=C1.
What is the InChIKey of 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is RDSUYJDTCUGJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)10-11(14)13(15-4)8-6-5-7-9-13/h6-9H,5,10H2,1-4H3.
What are the key properties of 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 151696818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).