3,7,11-trimethyl-10-oxododeca-2,6,11-trienal

C15H22O2 — CID 56612605

IUPAC3,7,11-trimethyl-10-oxododeca-2,6,11-trienal
SMILESC=C(C)C(=O)CCC(C)=CCCC(C)=CC=O
InChIInChI=1S/C15H22O2/c1-12(2)15(17)9-8-13(3)6-5-7-14(4)10-11-16/h6,10-11H,1,5,7-9H2,2-4H3
InChIKeyKZQSYXJLFUPUHO-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.78
Rot. Bonds8

About 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal

3,7,11-trimethyl-10-oxododeca-2,6,11-trienal (PubChem CID 56612605) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal.

Molecular Properties

Compound Name3,7,11-trimethyl-10-oxododeca-2,6,11-trienal
PubChem CID56612605
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3,7,11-trimethyl-10-oxododeca-2,6,11-trienal
SMILESC=C(C)C(=O)CCC(C)=CCCC(C)=CC=O
InChIInChI=1S/C15H22O2/c1-12(2)15(17)9-8-13(3)6-5-7-14(4)10-11-16/h6,10-11H,1,5,7-9H2,2-4H3
InChIKeyKZQSYXJLFUPUHO-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid
CID 54551052
3,7-dimethylocta-2,6-dienal
CID 8843
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
(2Z,6E)-3,6-dimethylocta-2,6-dienal
CID 124647728
CID 175955047
CID 175955047
12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
CID 57206388
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
4,8-dimethyl-12-oxotrideca-4,8-dienal
CID 71381085
4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid
CID 73412483
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal?
The IUPAC name of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal (CID 56612605) is 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal.
What is the SMILES notation for 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal?
The canonical SMILES for 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal is C=C(C)C(=O)CCC(C)=CCCC(C)=CC=O.
What is the InChIKey of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal?
The InChIKey is KZQSYXJLFUPUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12(2)15(17)9-8-13(3)6-5-7-14(4)10-11-16/h6,10-11H,1,5,7-9H2,2-4H3.
What are the key properties of 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal?
3,7,11-trimethyl-10-oxododeca-2,6,11-trienal has a molecular weight of 234.34 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-10-oxododeca-2,6,11-trienal is sourced from PubChem (CID 56612605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).