6-hydroxy-2,6-dimethylheptanal

C9H18O2 — CID 20554059

IUPAC6-hydroxy-2,6-dimethylheptanal
SMILESCC(C=O)CCCC(C)(C)O
InChIInChI=1S/C9H18O2/c1-8(7-10)5-4-6-9(2,3)11/h7-8,11H,4-6H2,1-3H3
InChIKeyRZMKWPVZPKIDLU-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds5

About 6-hydroxy-2,6-dimethylheptanal

6-hydroxy-2,6-dimethylheptanal (PubChem CID 20554059) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 6-hydroxy-2,6-dimethylheptanal.

Molecular Properties

Compound Name6-hydroxy-2,6-dimethylheptanal
PubChem CID20554059
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name6-hydroxy-2,6-dimethylheptanal
SMILESCC(C=O)CCCC(C)(C)O
InChIInChI=1S/C9H18O2/c1-8(7-10)5-4-6-9(2,3)11/h7-8,11H,4-6H2,1-3H3
InChIKeyRZMKWPVZPKIDLU-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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 6-hydroxy-2,6-dimethylheptanal?
The IUPAC name of 6-hydroxy-2,6-dimethylheptanal (CID 20554059) is 6-hydroxy-2,6-dimethylheptanal.
What is the SMILES notation for 6-hydroxy-2,6-dimethylheptanal?
The canonical SMILES for 6-hydroxy-2,6-dimethylheptanal is CC(C=O)CCCC(C)(C)O.
What is the InChIKey of 6-hydroxy-2,6-dimethylheptanal?
The InChIKey is RZMKWPVZPKIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(7-10)5-4-6-9(2,3)11/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 6-hydroxy-2,6-dimethylheptanal?
6-hydroxy-2,6-dimethylheptanal has a molecular weight of 158.24 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,6-dimethylheptanal is sourced from PubChem (CID 20554059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).