dodeca-2,7,9,11-tetraen-4-one

C12H16O — CID 168893799

IUPACdodeca-2,7,9,11-tetraen-4-one
SMILESC=CC=CC=CCCC(=O)C=CC
InChIInChI=1S/C12H16O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-8,10H,1,9,11H2,2H3
InChIKeyBAZWJAMNQVFPDN-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.21
Rot. Bonds6

About dodeca-2,7,9,11-tetraen-4-one

dodeca-2,7,9,11-tetraen-4-one (PubChem CID 168893799) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is dodeca-2,7,9,11-tetraen-4-one.

Molecular Properties

Compound Namedodeca-2,7,9,11-tetraen-4-one
PubChem CID168893799
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Namedodeca-2,7,9,11-tetraen-4-one
SMILESC=CC=CC=CCCC(=O)C=CC
InChIInChI=1S/C12H16O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-8,10H,1,9,11H2,2H3
InChIKeyBAZWJAMNQVFPDN-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,7E)-9-bromonona-2,7-dien-4-one
CID 143346548
(10Z,12E)-pentadeca-10,12,14-trien-2-one
CID 90453411
(3Z,5Z,8E)-deca-1,3,5,8-tetraene
CID 143634043
(3E,5E,8E)-deca-1,3,5,8-tetraene
CID 57189685
trideca-5,7,10,12-tetraen-2-one
CID 175909143
(13E,15E)-octadeca-13,15,17-trienoic acid
CID 87408456
imino-[(5E)-2-oxoocta-5,7-dienylidene]azanium
CID 6333930
nonadeca-1,3,5,7,10,12-hexaen-9-one
CID 90034448
(Z)-but-2-enedioic acid;hepta-1,3,5-triene
CID 162332753
(4Z,6Z)-nona-4,6,8-trien-2-one
CID 142221848
(8E,10E)-dodeca-1,8,10-trien-3-one
CID 11769109
methyl hepta-4,6-dienoate
CID 53405107

Frequently Asked Questions

What is the IUPAC name of dodeca-2,7,9,11-tetraen-4-one?
The IUPAC name of dodeca-2,7,9,11-tetraen-4-one (CID 168893799) is dodeca-2,7,9,11-tetraen-4-one.
What is the SMILES notation for dodeca-2,7,9,11-tetraen-4-one?
The canonical SMILES for dodeca-2,7,9,11-tetraen-4-one is C=CC=CC=CCCC(=O)C=CC.
What is the InChIKey of dodeca-2,7,9,11-tetraen-4-one?
The InChIKey is BAZWJAMNQVFPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-8,10H,1,9,11H2,2H3.
What are the key properties of dodeca-2,7,9,11-tetraen-4-one?
dodeca-2,7,9,11-tetraen-4-one has a molecular weight of 176.26 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-2,7,9,11-tetraen-4-one is sourced from PubChem (CID 168893799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).