1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one

C12H18O2 — CID 174719230

IUPAC1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one
SMILESCCCCC(=O)C1(OC)C=CCC=C1
InChIInChI=1S/C12H18O2/c1-3-4-8-11(13)12(14-2)9-6-5-7-10-12/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyYAEDKHVNODRPMB-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds5

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

1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one (PubChem CID 174719230) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one
PubChem CID174719230
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one
SMILESCCCCC(=O)C1(OC)C=CCC=C1
InChIInChI=1S/C12H18O2/c1-3-4-8-11(13)12(14-2)9-6-5-7-10-12/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyYAEDKHVNODRPMB-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
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)pentan-1-one?
The IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one (CID 174719230) is 1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one.
What is the SMILES notation for 1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one?
The canonical SMILES for 1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one is CCCCC(=O)C1(OC)C=CCC=C1.
What is the InChIKey of 1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one?
The InChIKey is YAEDKHVNODRPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-8-11(13)12(14-2)9-6-5-7-10-12/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one?
1-(1-methoxycyclohexa-2,5-dien-1-yl)pentan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.65, 5 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)pentan-1-one is sourced from PubChem (CID 174719230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).