(2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal

C13H22O — CID 15965983

IUPAC(2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal
SMILESCC(C)(C)C=C/C(=C\C=O)C(C)(C)C
InChIInChI=1S/C13H22O/c1-12(2,3)9-7-11(8-10-14)13(4,5)6/h7-10H,1-6H3/b9-7?,11-8+
InChIKeyLMGQRLRSBCBIOR-USAYTYELSA-N
MW194.32 g/mol
LogP3.76
Rot. Bonds2

About (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal

(2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal (PubChem CID 15965983) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal.

Molecular Properties

Compound Name(2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal
PubChem CID15965983
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal
SMILESCC(C)(C)C=C/C(=C\C=O)C(C)(C)C
InChIInChI=1S/C13H22O/c1-12(2,3)9-7-11(8-10-14)13(4,5)6/h7-10H,1-6H3/b9-7?,11-8+
InChIKeyLMGQRLRSBCBIOR-USAYTYELSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E)-5-tert-butyl-8,8-dimethylnona-2,4,6-trien-2-ol
CID 142208270
(2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal
CID 10014718
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
(E)-2,2,6,6-tetramethyl-5-methylidenehept-3-ene
CID 5463033
[(1E,3E)-2-tert-butyl-5,5-dimethylhexa-1,3-dienyl]-diphenylphosphane
CID 102241788
(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal
CID 15208834
(2E,4E,6E,8E)-10,10-dimethylundeca-2,4,6,8-tetraenal
CID 11194828
(E)-3,3,6,6-tetramethylhept-4-en-2-one
CID 89008676
5-tert-butyl-7,7-dimethylocta-3,5-dien-2-one
CID 71424970
2,2-dimethylpropane;(Z)-2,2,5,5-tetramethylhex-3-ene
CID 162128993
(2E,4E)-5-tert-butyl-N,N-dimethylhepta-2,4,6-trienamide
CID 88859213
[(E)-1-methoxy-4,4-dimethylpent-2-enylidene]tungsten
CID 135076967

Frequently Asked Questions

What is the IUPAC name of (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal?
The IUPAC name of (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal (CID 15965983) is (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal.
What is the SMILES notation for (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal?
The canonical SMILES for (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal is CC(C)(C)C=C/C(=C\C=O)C(C)(C)C.
What is the InChIKey of (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal?
The InChIKey is LMGQRLRSBCBIOR-USAYTYELSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2,3)9-7-11(8-10-14)13(4,5)6/h7-10H,1-6H3/b9-7?,11-8+.
What are the key properties of (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal?
(2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal has a molecular weight of 194.32 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-tert-butyl-6,6-dimethylhepta-2,4-dienal is sourced from PubChem (CID 15965983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).