3-hydroxy-2,5-dimethylheptanal

C9H18O2 — CID 87291844

IUPAC3-hydroxy-2,5-dimethylheptanal
SMILESCCC(C)CC(O)C(C)C=O
InChIInChI=1S/C9H18O2/c1-4-7(2)5-9(11)8(3)6-10/h6-9,11H,4-5H2,1-3H3
InChIKeyVWIPDAMETWRDQD-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 3-hydroxy-2,5-dimethylheptanal

3-hydroxy-2,5-dimethylheptanal (PubChem CID 87291844) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-hydroxy-2,5-dimethylheptanal.

Molecular Properties

Compound Name3-hydroxy-2,5-dimethylheptanal
PubChem CID87291844
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-hydroxy-2,5-dimethylheptanal
SMILESCCC(C)CC(O)C(C)C=O
InChIInChI=1S/C9H18O2/c1-4-7(2)5-9(11)8(3)6-10/h6-9,11H,4-5H2,1-3H3
InChIKeyVWIPDAMETWRDQD-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,5-dimethylheptanal?
The IUPAC name of 3-hydroxy-2,5-dimethylheptanal (CID 87291844) is 3-hydroxy-2,5-dimethylheptanal.
What is the SMILES notation for 3-hydroxy-2,5-dimethylheptanal?
The canonical SMILES for 3-hydroxy-2,5-dimethylheptanal is CCC(C)CC(O)C(C)C=O.
What is the InChIKey of 3-hydroxy-2,5-dimethylheptanal?
The InChIKey is VWIPDAMETWRDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-7(2)5-9(11)8(3)6-10/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-2,5-dimethylheptanal?
3-hydroxy-2,5-dimethylheptanal has a molecular weight of 158.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,5-dimethylheptanal is sourced from PubChem (CID 87291844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).