4,6-dihydroxy-5-methyl-2-methylidenehexanal

C8H14O3 — CID 123593296

IUPAC4,6-dihydroxy-5-methyl-2-methylidenehexanal
SMILESC=C(C=O)CC(O)C(C)CO
InChIInChI=1S/C8H14O3/c1-6(4-9)3-8(11)7(2)5-10/h4,7-8,10-11H,1,3,5H2,2H3
InChIKeyYITJRPLZJYXQCE-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.12
Rot. Bonds5

About 4,6-dihydroxy-5-methyl-2-methylidenehexanal

4,6-dihydroxy-5-methyl-2-methylidenehexanal (PubChem CID 123593296) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4,6-dihydroxy-5-methyl-2-methylidenehexanal.

Molecular Properties

Compound Name4,6-dihydroxy-5-methyl-2-methylidenehexanal
PubChem CID123593296
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4,6-dihydroxy-5-methyl-2-methylidenehexanal
SMILESC=C(C=O)CC(O)C(C)CO
InChIInChI=1S/C8H14O3/c1-6(4-9)3-8(11)7(2)5-10/h4,7-8,10-11H,1,3,5H2,2H3
InChIKeyYITJRPLZJYXQCE-UHFFFAOYSA-N
XLogP0.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,6-dihydroxy-5-methyl-2-methylidenehexanal?
The IUPAC name of 4,6-dihydroxy-5-methyl-2-methylidenehexanal (CID 123593296) is 4,6-dihydroxy-5-methyl-2-methylidenehexanal.
What is the SMILES notation for 4,6-dihydroxy-5-methyl-2-methylidenehexanal?
The canonical SMILES for 4,6-dihydroxy-5-methyl-2-methylidenehexanal is C=C(C=O)CC(O)C(C)CO.
What is the InChIKey of 4,6-dihydroxy-5-methyl-2-methylidenehexanal?
The InChIKey is YITJRPLZJYXQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(4-9)3-8(11)7(2)5-10/h4,7-8,10-11H,1,3,5H2,2H3.
What are the key properties of 4,6-dihydroxy-5-methyl-2-methylidenehexanal?
4,6-dihydroxy-5-methyl-2-methylidenehexanal has a molecular weight of 158.20 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5-methyl-2-methylidenehexanal is sourced from PubChem (CID 123593296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).