(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

C15H24O — CID 5280598

IUPAC(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChIKeyYHRUHBBTQZKMEX-YFVJMOTDSA-N
MW220.36 g/mol
LogP4.60
Rot. Bonds7

About (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal (PubChem CID 5280598) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
PubChem CID5280598
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChIKeyYHRUHBBTQZKMEX-YFVJMOTDSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citral
CID 638011
2-Nonenal
CID 5283335
(Z)-non-2-enal
CID 5354833
Orange Oil
CID 62161
Farnesal
CID 68150
Neral
CID 643779
Non-2-enal
CID 17166
alpha-Sinensal
CID 5281534
beta-SINENSAL
CID 5281535
2-Ethyl-3-propylacrolein
CID 5354264
2,6-Dodecadienal, (2E,6Z)-
CID 6430759
2-Isopropyl-5-methyl-2-hexenal
CID 37066

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal?
The IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal (CID 5280598) is (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal?
The canonical SMILES for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=O.
What is the InChIKey of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal?
The InChIKey is YHRUHBBTQZKMEX-YFVJMOTDSA-N. The full InChI is InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+.
What are the key properties of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal?
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal has a molecular weight of 220.36 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal is sourced from PubChem (CID 5280598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).