1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone

C10H14O2 — CID 23506416

IUPAC1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone
SMILESCCC1(O)C=CC(C(C)=O)C=C1
InChIInChI=1S/C10H14O2/c1-3-10(12)6-4-9(5-7-10)8(2)11/h4-7,9,12H,3H2,1-2H3
InChIKeyHFKYCHRUHSEDQD-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.46
Rot. Bonds2

About 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone

1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone (PubChem CID 23506416) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone
PubChem CID23506416
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone
SMILESCCC1(O)C=CC(C(C)=O)C=C1
InChIInChI=1S/C10H14O2/c1-3-10(12)6-4-9(5-7-10)8(2)11/h4-7,9,12H,3H2,1-2H3
InChIKeyHFKYCHRUHSEDQD-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
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-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone (CID 23506416) is 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone is CCC1(O)C=CC(C(C)=O)C=C1.
What is the InChIKey of 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone?
The InChIKey is HFKYCHRUHSEDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-10(12)6-4-9(5-7-10)8(2)11/h4-7,9,12H,3H2,1-2H3.
What are the key properties of 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone?
1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-hydroxycyclohexa-2,5-dien-1-yl)ethanone is sourced from PubChem (CID 23506416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).