(2S,3S)-3-hydroxy-2,5-dimethylhexanal

C8H16O2 — CID 11423661

IUPAC(2S,3S)-3-hydroxy-2,5-dimethylhexanal
SMILESCC(C)C[C@H](O)[C@H](C)C=O
InChIInChI=1S/C8H16O2/c1-6(2)4-8(10)7(3)5-9/h5-8,10H,4H2,1-3H3/t7-,8+/m1/s1
InChIKeyBPENFPDXHBRALU-SFYZADRCSA-N
MW144.21 g/mol
LogP1.23
Rot. Bonds4

About (2S,3S)-3-hydroxy-2,5-dimethylhexanal

(2S,3S)-3-hydroxy-2,5-dimethylhexanal (PubChem CID 11423661) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2,5-dimethylhexanal.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2,5-dimethylhexanal
PubChem CID11423661
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(2S,3S)-3-hydroxy-2,5-dimethylhexanal
SMILESCC(C)C[C@H](O)[C@H](C)C=O
InChIInChI=1S/C8H16O2/c1-6(2)4-8(10)7(3)5-9/h5-8,10H,4H2,1-3H3/t7-,8+/m1/s1
InChIKeyBPENFPDXHBRALU-SFYZADRCSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.23
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 (2S,3S)-3-hydroxy-2,5-dimethylhexanal?
The IUPAC name of (2S,3S)-3-hydroxy-2,5-dimethylhexanal (CID 11423661) is (2S,3S)-3-hydroxy-2,5-dimethylhexanal.
What is the SMILES notation for (2S,3S)-3-hydroxy-2,5-dimethylhexanal?
The canonical SMILES for (2S,3S)-3-hydroxy-2,5-dimethylhexanal is CC(C)C[C@H](O)[C@H](C)C=O.
What is the InChIKey of (2S,3S)-3-hydroxy-2,5-dimethylhexanal?
The InChIKey is BPENFPDXHBRALU-SFYZADRCSA-N. The full InChI is InChI=1S/C8H16O2/c1-6(2)4-8(10)7(3)5-9/h5-8,10H,4H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2,5-dimethylhexanal?
(2S,3S)-3-hydroxy-2,5-dimethylhexanal has a molecular weight of 144.21 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2,5-dimethylhexanal is sourced from PubChem (CID 11423661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).