(E)-5-hydroxy-3-methyloct-2-enal

C9H16O2 — CID 87292146

IUPAC(E)-5-hydroxy-3-methyloct-2-enal
SMILESCCCC(O)C/C(C)=C/C=O
InChIInChI=1S/C9H16O2/c1-3-4-9(11)7-8(2)5-6-10/h5-6,9,11H,3-4,7H2,1-2H3/b8-5+
InChIKeyDZRXABMFMUQTSM-VMPITWQZSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds5

About (E)-5-hydroxy-3-methyloct-2-enal

(E)-5-hydroxy-3-methyloct-2-enal (PubChem CID 87292146) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-5-hydroxy-3-methyloct-2-enal.

Molecular Properties

Compound Name(E)-5-hydroxy-3-methyloct-2-enal
PubChem CID87292146
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-5-hydroxy-3-methyloct-2-enal
SMILESCCCC(O)C/C(C)=C/C=O
InChIInChI=1S/C9H16O2/c1-3-4-9(11)7-8(2)5-6-10/h5-6,9,11H,3-4,7H2,1-2H3/b8-5+
InChIKeyDZRXABMFMUQTSM-VMPITWQZSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
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)-3,5-dimethyloct-2-enal
CID 87292171
5-methoxy-3-methyloct-2-enal
CID 91583504
(E,5R)-3-methyloct-2-ene-1,5-diol
CID 163319747
5-methoxy-3,6-dimethylnon-2-enal
CID 123310821
4-hydroxy-2-methylideneheptanal
CID 12014410
3-hydroxyhexanoic acid;methane
CID 175209406
3-methyloct-2-enal
CID 54333143
6-hydroxynonan-4-one
CID 22287595
5-hydroxyoctanal
CID 54248840
ethane;ethene;(Z)-6-prop-1-en-2-yloct-6-en-4-ol
CID 143267708
(E)-2-methyl-1-trimethylsilylnon-1-en-4-ol
CID 101415730
hexan-3-ol
CID 12178

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-3-methyloct-2-enal?
The IUPAC name of (E)-5-hydroxy-3-methyloct-2-enal (CID 87292146) is (E)-5-hydroxy-3-methyloct-2-enal.
What is the SMILES notation for (E)-5-hydroxy-3-methyloct-2-enal?
The canonical SMILES for (E)-5-hydroxy-3-methyloct-2-enal is CCCC(O)C/C(C)=C/C=O.
What is the InChIKey of (E)-5-hydroxy-3-methyloct-2-enal?
The InChIKey is DZRXABMFMUQTSM-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-9(11)7-8(2)5-6-10/h5-6,9,11H,3-4,7H2,1-2H3/b8-5+.
What are the key properties of (E)-5-hydroxy-3-methyloct-2-enal?
(E)-5-hydroxy-3-methyloct-2-enal has a molecular weight of 156.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-3-methyloct-2-enal is sourced from PubChem (CID 87292146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).