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

C8H14O2 — CID 87291673

IUPAC(E)-5-hydroxy-2,3-dimethylhex-2-enal
SMILESC/C(C=O)=C(/C)CC(C)O
InChIInChI=1S/C8H14O2/c1-6(4-8(3)10)7(2)5-9/h5,8,10H,4H2,1-3H3/b7-6+
InChIKeyOHPNQHLJUNFDEK-VOTSOKGWSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds3

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

(E)-5-hydroxy-2,3-dimethylhex-2-enal (PubChem CID 87291673) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-5-hydroxy-2,3-dimethylhex-2-enal.

Molecular Properties

Compound Name(E)-5-hydroxy-2,3-dimethylhex-2-enal
PubChem CID87291673
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-5-hydroxy-2,3-dimethylhex-2-enal
SMILESC/C(C=O)=C(/C)CC(C)O
InChIInChI=1S/C8H14O2/c1-6(4-8(3)10)7(2)5-9/h5,8,10H,4H2,1-3H3/b7-6+
InChIKeyOHPNQHLJUNFDEK-VOTSOKGWSA-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

(E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal
CID 142238806
(Z)-3-amino-2,5-dimethylhex-2-enal
CID 143627282
5-hydroxy-2-methylhexan-3-one
CID 536853
2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol
CID 162167407
2,3,7,11-tetramethyldodec-2-enal
CID 142762169
4-methoxy-2,3-dimethylpent-2-enal
CID 91559061
formic acid;4-hydroxy-2-oxopentanoic acid
CID 159880121
oxaldehyde;propane-1,2-diol
CID 87878594
(Z,6R)-2-amino-6-hydroxyhept-2-en-4-one
CID 55285585
carbon monoxide;4-hydroxypentan-2-one;rhodium
CID 134992044
4-aminopent-4-en-2-ol
CID 88961101
acetaldehyde;butan-2-ol;2-methylpropane
CID 174321366

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-2,3-dimethylhex-2-enal?
The IUPAC name of (E)-5-hydroxy-2,3-dimethylhex-2-enal (CID 87291673) is (E)-5-hydroxy-2,3-dimethylhex-2-enal.
What is the SMILES notation for (E)-5-hydroxy-2,3-dimethylhex-2-enal?
The canonical SMILES for (E)-5-hydroxy-2,3-dimethylhex-2-enal is C/C(C=O)=C(/C)CC(C)O.
What is the InChIKey of (E)-5-hydroxy-2,3-dimethylhex-2-enal?
The InChIKey is OHPNQHLJUNFDEK-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(4-8(3)10)7(2)5-9/h5,8,10H,4H2,1-3H3/b7-6+.
What are the key properties of (E)-5-hydroxy-2,3-dimethylhex-2-enal?
(E)-5-hydroxy-2,3-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-2,3-dimethylhex-2-enal is sourced from PubChem (CID 87291673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).