5-hydroxy-3,6-dimethylheptanal

C9H18O2 — CID 91437635

IUPAC5-hydroxy-3,6-dimethylheptanal
SMILESCC(CC=O)CC(O)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(11)6-8(3)4-5-10/h5,7-9,11H,4,6H2,1-3H3
InChIKeyPZBQNEOYQXXHPE-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 5-hydroxy-3,6-dimethylheptanal

5-hydroxy-3,6-dimethylheptanal (PubChem CID 91437635) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-hydroxy-3,6-dimethylheptanal.

Molecular Properties

Compound Name5-hydroxy-3,6-dimethylheptanal
PubChem CID91437635
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-hydroxy-3,6-dimethylheptanal
SMILESCC(CC=O)CC(O)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(11)6-8(3)4-5-10/h5,7-9,11H,4,6H2,1-3H3
InChIKeyPZBQNEOYQXXHPE-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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Related Compounds

(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
2-hydroxypentanedial;3-methylpentanedial
CID 118362127
3-hydroxy-6,8-dimethylnonanal
CID 87291024
3,5,7-trihydroxyoctanal
CID 164710591
(3S)-3-methylhexanedial
CID 129384452
(3R,4S)-3,4-dihydroxyhexanal
CID 59992906
3-hydroxy-2,5-dimethylheptanal
CID 87291844
(3S,4R)-3-fluoro-4-hydroxypentanal
CID 89287847
3-(hydroxymethyl)-4-methylpentanal
CID 139716772
(3S)-4-(dimethylamino)-3-methylbutanal
CID 174590947
(3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol
CID 46849978
3-hydroxy-4,8-dimethylnonanal
CID 87291569

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,6-dimethylheptanal?
The IUPAC name of 5-hydroxy-3,6-dimethylheptanal (CID 91437635) is 5-hydroxy-3,6-dimethylheptanal.
What is the SMILES notation for 5-hydroxy-3,6-dimethylheptanal?
The canonical SMILES for 5-hydroxy-3,6-dimethylheptanal is CC(CC=O)CC(O)C(C)C.
What is the InChIKey of 5-hydroxy-3,6-dimethylheptanal?
The InChIKey is PZBQNEOYQXXHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)9(11)6-8(3)4-5-10/h5,7-9,11H,4,6H2,1-3H3.
What are the key properties of 5-hydroxy-3,6-dimethylheptanal?
5-hydroxy-3,6-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 5-hydroxy-3,6-dimethylheptanal is sourced from PubChem (CID 91437635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).