(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal

C13H20O2 — CID 87385613

IUPAC(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
SMILESC=CC=O.CC(C)=CCC/C(C)=C/C=O
InChIInChI=1S/C10H16O.C3H4O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4/h5,7-8H,4,6H2,1-3H3;2-3H,1H2/b10-7+;
InChIKeySPMUMYHVTKPILC-HCUGZAAXSA-N
MW208.30 g/mol
LogP3.25
Rot. Bonds5

About (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal

(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal (PubChem CID 87385613) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
PubChem CID87385613
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
SMILESC=CC=O.CC(C)=CCC/C(C)=C/C=O
InChIInChI=1S/C10H16O.C3H4O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4/h5,7-8H,4,6H2,1-3H3;2-3H,1H2/b10-7+;
InChIKeySPMUMYHVTKPILC-HCUGZAAXSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.25
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

3,7-dimethylocta-2,6-dienal
CID 8843
CID 175955047
CID 175955047
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene
CID 6443227
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
3,7,11-trimethyldodeca-2,4,6,10-tetraenal
CID 549769
(2E)-3,7-dimethyl-N-prop-2-enylocta-2,6-dien-1-imine
CID 138519204
3,7,11-trimethyl-10-oxododeca-2,6,11-trienal
CID 56612605
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
(3E,5E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,5,7,11,15-hexaene
CID 58792498
(4Z)-2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 165348110

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal (CID 87385613) is (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal is C=CC=O.CC(C)=CCC/C(C)=C/C=O.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal?
The InChIKey is SPMUMYHVTKPILC-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H16O.C3H4O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4/h5,7-8H,4,6H2,1-3H3;2-3H,1H2/b10-7+;.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal?
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal has a molecular weight of 208.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal is sourced from PubChem (CID 87385613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).