5-hydroxy-6-methylhept-2-enal

C8H14O2 — CID 91355172

IUPAC5-hydroxy-6-methylhept-2-enal
SMILESCC(C)C(O)CC=CC=O
InChIInChI=1S/C8H14O2/c1-7(2)8(10)5-3-4-6-9/h3-4,6-8,10H,5H2,1-2H3
InChIKeyZJCHVHRPQQHCQB-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

About 5-hydroxy-6-methylhept-2-enal

5-hydroxy-6-methylhept-2-enal (PubChem CID 91355172) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-hydroxy-6-methylhept-2-enal.

Molecular Properties

Compound Name5-hydroxy-6-methylhept-2-enal
PubChem CID91355172
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-hydroxy-6-methylhept-2-enal
SMILESCC(C)C(O)CC=CC=O
InChIInChI=1S/C8H14O2/c1-7(2)8(10)5-3-4-6-9/h3-4,6-8,10H,5H2,1-2H3
InChIKeyZJCHVHRPQQHCQB-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 5-hydroxy-6-methylhept-2-enal?
The IUPAC name of 5-hydroxy-6-methylhept-2-enal (CID 91355172) is 5-hydroxy-6-methylhept-2-enal.
What is the SMILES notation for 5-hydroxy-6-methylhept-2-enal?
The canonical SMILES for 5-hydroxy-6-methylhept-2-enal is CC(C)C(O)CC=CC=O.
What is the InChIKey of 5-hydroxy-6-methylhept-2-enal?
The InChIKey is ZJCHVHRPQQHCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(2)8(10)5-3-4-6-9/h3-4,6-8,10H,5H2,1-2H3.
What are the key properties of 5-hydroxy-6-methylhept-2-enal?
5-hydroxy-6-methylhept-2-enal has a molecular weight of 142.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methylhept-2-enal is sourced from PubChem (CID 91355172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).