bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone

C25H34O — CID 140793632

IUPACbis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone
SMILESO=C(C1C/C=C/C=C/CC/C=C/CC1)C1C/C=C/C=C/CC/C=C/CC1
InChIInChI=1S/C25H34O/c26-25(23-19-15-11-7-3-1-4-8-12-16-20-23)24-21-17-13-9-5-2-6-10-14-18-22-24/h3,5,7-15,17,23-24H,1-2,4,6,16,18-22H2/b7-3+,9-5+,12-8+,14-10+,15-11+,17-13+
InChIKeyMSKQHTAIJSXMJD-KKCMIUMPSA-N
MW350.55 g/mol
LogP7.05
Rot. Bonds2

About bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone

bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone (PubChem CID 140793632) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone.

Molecular Properties

Compound Namebis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone
PubChem CID140793632
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Namebis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone
SMILESO=C(C1C/C=C/C=C/CC/C=C/CC1)C1C/C=C/C=C/CC/C=C/CC1
InChIInChI=1S/C25H34O/c26-25(23-19-15-11-7-3-1-4-8-12-16-20-23)24-21-17-13-9-5-2-6-10-14-18-22-24/h3,5,7-15,17,23-24H,1-2,4,6,16,18-22H2/b7-3+,9-5+,12-8+,14-10+,15-11+,17-13+
InChIKeyMSKQHTAIJSXMJD-KKCMIUMPSA-N
XLogP7.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,7Z)-cyclodeca-3,7-diene-1-carboxylic acid
CID 177407584
1-[(1R)-cyclohex-3-en-1-yl]ethanone
CID 15562643
di(cyclopent-3-en-1-yl)methanone
CID 172856015
cadmium(2+);bis(cyclohex-3-ene-1-carboxylate)
CID 22604823
1-[(4E,8E)-cyclododeca-4,8-dien-1-yl]ethanone
CID 15875364
(1S)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983300
(1R)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983299
(1Z,3Z)-cyclodeca-1,3,7-triene
CID 173030744
(7E,11Z)-cyclotetradeca-1,3,7,11-tetraene
CID 173030521
(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
CID 134993534
methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen
CID 159841486
1-[(1R)-cyclohex-3-en-1-yl]ethenol
CID 166940864

Frequently Asked Questions

What is the IUPAC name of bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone?
The IUPAC name of bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone (CID 140793632) is bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone.
What is the SMILES notation for bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone?
The canonical SMILES for bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone is O=C(C1C/C=C/C=C/CC/C=C/CC1)C1C/C=C/C=C/CC/C=C/CC1.
What is the InChIKey of bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone?
The InChIKey is MSKQHTAIJSXMJD-KKCMIUMPSA-N. The full InChI is InChI=1S/C25H34O/c26-25(23-19-15-11-7-3-1-4-8-12-16-20-23)24-21-17-13-9-5-2-6-10-14-18-22-24/h3,5,7-15,17,23-24H,1-2,4,6,16,18-22H2/b7-3+,9-5+,12-8+,14-10+,15-11+,17-13+.
What are the key properties of bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone?
bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone has a molecular weight of 350.55 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E,5E,9E)-cyclododeca-3,5,9-trien-1-yl]methanone is sourced from PubChem (CID 140793632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).