1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one

C12H18O2 — CID 67371416

IUPAC1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one
SMILESCCCC(=O)COCC1C=CCC=C1
InChIInChI=1S/C12H18O2/c1-2-6-12(13)10-14-9-11-7-4-3-5-8-11/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyOVATYKUWODAOJF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds6

About 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one

1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one (PubChem CID 67371416) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one.

Molecular Properties

Compound Name1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one
PubChem CID67371416
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one
SMILESCCCC(=O)COCC1C=CCC=C1
InChIInChI=1S/C12H18O2/c1-2-6-12(13)10-14-9-11-7-4-3-5-8-11/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyOVATYKUWODAOJF-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
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-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one?
The IUPAC name of 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one (CID 67371416) is 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one.
What is the SMILES notation for 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one?
The canonical SMILES for 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one is CCCC(=O)COCC1C=CCC=C1.
What is the InChIKey of 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one?
The InChIKey is OVATYKUWODAOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-6-12(13)10-14-9-11-7-4-3-5-8-11/h4-5,7-8,11H,2-3,6,9-10H2,1H3.
What are the key properties of 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one?
1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one is sourced from PubChem (CID 67371416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).