(E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal

C8H14O2 — CID 134853690

IUPAC(E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal
SMILESC/C(C=O)=C\[C@H](C)[C@H](C)O
InChIInChI=1S/C8H14O2/c1-6(5-9)4-7(2)8(3)10/h4-5,7-8,10H,1-3H3/b6-4+/t7-,8-/m0/s1
InChIKeyRIWKVAXVFLUJBK-ICLDZVTRSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds3

About (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal

(E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal (PubChem CID 134853690) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal.

Molecular Properties

Compound Name(E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal
PubChem CID134853690
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal
SMILESC/C(C=O)=C\[C@H](C)[C@H](C)O
InChIInChI=1S/C8H14O2/c1-6(5-9)4-7(2)8(3)10/h4-5,7-8,10H,1-3H3/b6-4+/t7-,8-/m0/s1
InChIKeyRIWKVAXVFLUJBK-ICLDZVTRSA-N
XLogP1.15
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 ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal?
The IUPAC name of (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal (CID 134853690) is (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal.
What is the SMILES notation for (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal?
The canonical SMILES for (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal is C/C(C=O)=C\[C@H](C)[C@H](C)O.
What is the InChIKey of (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal?
The InChIKey is RIWKVAXVFLUJBK-ICLDZVTRSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(5-9)4-7(2)8(3)10/h4-5,7-8,10H,1-3H3/b6-4+/t7-,8-/m0/s1.
What are the key properties of (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal?
(E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal has a molecular weight of 142.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-hydroxy-2,4-dimethylhex-2-enal is sourced from PubChem (CID 134853690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).