5-hydroxy-4,6-dimethylhept-2-enal

C9H16O2 — CID 85385313

IUPAC5-hydroxy-4,6-dimethylhept-2-enal
SMILESCC(C)C(O)C(C)C=CC=O
InChIInChI=1S/C9H16O2/c1-7(2)9(11)8(3)5-4-6-10/h4-9,11H,1-3H3
InChIKeyYBVOXZYGSSXYHC-UHFFFAOYSA-N
MW156.23 g/mol
LogP1.39
Rot. Bonds4

About 5-hydroxy-4,6-dimethylhept-2-enal

5-hydroxy-4,6-dimethylhept-2-enal (PubChem CID 85385313) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 5-hydroxy-4,6-dimethylhept-2-enal.

Molecular Properties

Compound Name5-hydroxy-4,6-dimethylhept-2-enal
PubChem CID85385313
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name5-hydroxy-4,6-dimethylhept-2-enal
SMILESCC(C)C(O)C(C)C=CC=O
InChIInChI=1S/C9H16O2/c1-7(2)9(11)8(3)5-4-6-10/h4-9,11H,1-3H3
InChIKeyYBVOXZYGSSXYHC-UHFFFAOYSA-N
XLogP1.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.39
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-4,6-dimethylhept-2-enal?
The IUPAC name of 5-hydroxy-4,6-dimethylhept-2-enal (CID 85385313) is 5-hydroxy-4,6-dimethylhept-2-enal.
What is the SMILES notation for 5-hydroxy-4,6-dimethylhept-2-enal?
The canonical SMILES for 5-hydroxy-4,6-dimethylhept-2-enal is CC(C)C(O)C(C)C=CC=O.
What is the InChIKey of 5-hydroxy-4,6-dimethylhept-2-enal?
The InChIKey is YBVOXZYGSSXYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(11)8(3)5-4-6-10/h4-9,11H,1-3H3.
What are the key properties of 5-hydroxy-4,6-dimethylhept-2-enal?
5-hydroxy-4,6-dimethylhept-2-enal has a molecular weight of 156.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,6-dimethylhept-2-enal is sourced from PubChem (CID 85385313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).