dodeca-1,3-dien-6-one

C12H20O — CID 154455058

IUPACdodeca-1,3-dien-6-one
SMILESC=CC=CCC(=O)CCCCCC
InChIInChI=1S/C12H20O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8H,2-3,5,7,9-11H2,1H3
InChIKeyQDLROJLALOSGDP-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.66
Rot. Bonds8

About dodeca-1,3-dien-6-one

dodeca-1,3-dien-6-one (PubChem CID 154455058) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is dodeca-1,3-dien-6-one.

Molecular Properties

Compound Namedodeca-1,3-dien-6-one
PubChem CID154455058
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namedodeca-1,3-dien-6-one
SMILESC=CC=CCC(=O)CCCCCC
InChIInChI=1S/C12H20O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8H,2-3,5,7,9-11H2,1H3
InChIKeyQDLROJLALOSGDP-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tetradeca-1,3-dien-7-one
CID 140791016
(11Z)-tetradeca-11,13-dien-4-one
CID 141483115
3-oxononadecanal
CID 87605711
7-oxotetradeca-9,11,13-trienal
CID 162716798
5-oxodec-2-enoic acid
CID 85427475
ethene;tridecan-7-one
CID 159715360
3-oxononanethial
CID 150149545
pentacosane-7,19-dione
CID 139254510
octacosan-8-one
CID 86052342
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of dodeca-1,3-dien-6-one?
The IUPAC name of dodeca-1,3-dien-6-one (CID 154455058) is dodeca-1,3-dien-6-one.
What is the SMILES notation for dodeca-1,3-dien-6-one?
The canonical SMILES for dodeca-1,3-dien-6-one is C=CC=CCC(=O)CCCCCC.
What is the InChIKey of dodeca-1,3-dien-6-one?
The InChIKey is QDLROJLALOSGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8H,2-3,5,7,9-11H2,1H3.
What are the key properties of dodeca-1,3-dien-6-one?
dodeca-1,3-dien-6-one has a molecular weight of 180.29 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-1,3-dien-6-one is sourced from PubChem (CID 154455058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).