(E)-5-hydroxy-4,5-dimethyloct-2-enal

C10H18O2 — CID 87291913

IUPAC(E)-5-hydroxy-4,5-dimethyloct-2-enal
SMILESCCCC(C)(O)C(C)/C=C/C=O
InChIInChI=1S/C10H18O2/c1-4-7-10(3,12)9(2)6-5-8-11/h5-6,8-9,12H,4,7H2,1-3H3/b6-5+
InChIKeyJEBDGQKSUGXTNE-AATRIKPKSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds5

About (E)-5-hydroxy-4,5-dimethyloct-2-enal

(E)-5-hydroxy-4,5-dimethyloct-2-enal (PubChem CID 87291913) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-5-hydroxy-4,5-dimethyloct-2-enal.

Molecular Properties

Compound Name(E)-5-hydroxy-4,5-dimethyloct-2-enal
PubChem CID87291913
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-5-hydroxy-4,5-dimethyloct-2-enal
SMILESCCCC(C)(O)C(C)/C=C/C=O
InChIInChI=1S/C10H18O2/c1-4-7-10(3,12)9(2)6-5-8-11/h5-6,8-9,12H,4,7H2,1-3H3/b6-5+
InChIKeyJEBDGQKSUGXTNE-AATRIKPKSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
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-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
4-methylheptane-2,3,4-triol
CID 158291327
5-hydroxy-6,6-dimethylnon-2-enal
CID 123291920
2-methyl-2-propylpropanedial
CID 87392571
(Z)-4-hydroxypent-2-enal
CID 89185005
(E)-4,6-dimethyloct-2-enal
CID 87291596
(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
2,4-dimethylheptane-2,3,4-triol
CID 141035400
5-hydroxy-5,8-dimethylnon-2-enal
CID 91343415
2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile
CID 134854737
(4S)-4-hydroxynon-2-enal
CID 173082436
4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-4,5-dimethyloct-2-enal?
The IUPAC name of (E)-5-hydroxy-4,5-dimethyloct-2-enal (CID 87291913) is (E)-5-hydroxy-4,5-dimethyloct-2-enal.
What is the SMILES notation for (E)-5-hydroxy-4,5-dimethyloct-2-enal?
The canonical SMILES for (E)-5-hydroxy-4,5-dimethyloct-2-enal is CCCC(C)(O)C(C)/C=C/C=O.
What is the InChIKey of (E)-5-hydroxy-4,5-dimethyloct-2-enal?
The InChIKey is JEBDGQKSUGXTNE-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-7-10(3,12)9(2)6-5-8-11/h5-6,8-9,12H,4,7H2,1-3H3/b6-5+.
What are the key properties of (E)-5-hydroxy-4,5-dimethyloct-2-enal?
(E)-5-hydroxy-4,5-dimethyloct-2-enal has a molecular weight of 170.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-4,5-dimethyloct-2-enal is sourced from PubChem (CID 87291913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).