1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one

C13H20O — CID 146396401

IUPAC1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)CC1=CCCC=C1
InChIInChI=1S/C13H20O/c1-4-13(2,3)12(14)10-11-8-6-5-7-9-11/h6,8-9H,4-5,7,10H2,1-3H3
InChIKeyDRWSLTZJAITXJI-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds4

About 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one

1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one (PubChem CID 146396401) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one
PubChem CID146396401
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)CC1=CCCC=C1
InChIInChI=1S/C13H20O/c1-4-13(2,3)12(14)10-11-8-6-5-7-9-11/h6,8-9H,4-5,7,10H2,1-3H3
InChIKeyDRWSLTZJAITXJI-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one (CID 146396401) is 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)CC1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one?
The InChIKey is DRWSLTZJAITXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-4-13(2,3)12(14)10-11-8-6-5-7-9-11/h6,8-9H,4-5,7,10H2,1-3H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one?
1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one is sourced from PubChem (CID 146396401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).