(E)-5-hydroxy-3,5-dimethylhex-2-enal

C8H14O2 — CID 87291683

IUPAC(E)-5-hydroxy-3,5-dimethylhex-2-enal
SMILESC/C(=C\C=O)CC(C)(C)O
InChIInChI=1S/C8H14O2/c1-7(4-5-9)6-8(2,3)10/h4-5,10H,6H2,1-3H3/b7-4+
InChIKeyRFSBOYWBGWFBCD-QPJJXVBHSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds3

About (E)-5-hydroxy-3,5-dimethylhex-2-enal

(E)-5-hydroxy-3,5-dimethylhex-2-enal (PubChem CID 87291683) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-5-hydroxy-3,5-dimethylhex-2-enal.

Molecular Properties

Compound Name(E)-5-hydroxy-3,5-dimethylhex-2-enal
PubChem CID87291683
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-5-hydroxy-3,5-dimethylhex-2-enal
SMILESC/C(=C\C=O)CC(C)(C)O
InChIInChI=1S/C8H14O2/c1-7(4-5-9)6-8(2,3)10/h4-5,10H,6H2,1-3H3/b7-4+
InChIKeyRFSBOYWBGWFBCD-QPJJXVBHSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-trimethylhex-2-enal
CID 529962
(E)-3,5,5-trimethylhex-2-enal
CID 5352913
(E)-7-hydroxy-3,7-dimethyloct-2-enal
CID 13023839
(E)-7-methoxy-3,7-dimethyloct-2-enal
CID 14038266
4-hydroxy-4-methylpentan-2-one
CID 87257073
(Z)-3-methyl-5-(methylamino)pent-2-enal
CID 142916627
(2Z,6E)-3,6-dimethylocta-2,6-dienal
CID 124647728
(2E)-3-methylhexa-2,5-dienal
CID 88529058
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
4-hydroxyimino-2-methylpentan-2-ol
CID 85439537
3-methyloct-2-enal
CID 54333143

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-3,5-dimethylhex-2-enal?
The IUPAC name of (E)-5-hydroxy-3,5-dimethylhex-2-enal (CID 87291683) is (E)-5-hydroxy-3,5-dimethylhex-2-enal.
What is the SMILES notation for (E)-5-hydroxy-3,5-dimethylhex-2-enal?
The canonical SMILES for (E)-5-hydroxy-3,5-dimethylhex-2-enal is C/C(=C\C=O)CC(C)(C)O.
What is the InChIKey of (E)-5-hydroxy-3,5-dimethylhex-2-enal?
The InChIKey is RFSBOYWBGWFBCD-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(4-5-9)6-8(2,3)10/h4-5,10H,6H2,1-3H3/b7-4+.
What are the key properties of (E)-5-hydroxy-3,5-dimethylhex-2-enal?
(E)-5-hydroxy-3,5-dimethylhex-2-enal has a molecular weight of 142.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-3,5-dimethylhex-2-enal is sourced from PubChem (CID 87291683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).