CID 58782940

C8H12O3 — CID 58782940

IUPAC—
SMILES[CH]OCC(O)CC(=O)C(=C)C
InChIInChI=1S/C8H12O3/c1-6(2)8(10)4-7(9)5-11-3/h3,7,9H,1,4-5H2,2H3
InChIKeyBWZCXQJEULLDEG-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.57
Rot. Bonds5

About CID 58782940

CID 58782940 (PubChem CID 58782940) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol.

Molecular Properties

Compound NameCID 58782940
PubChem CID58782940
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name—
SMILES[CH]OCC(O)CC(=O)C(=C)C
InChIInChI=1S/C8H12O3/c1-6(2)8(10)4-7(9)5-11-3/h3,7,9H,1,4-5H2,2H3
InChIKeyBWZCXQJEULLDEG-UHFFFAOYSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,5,6-Trihydroxy-2-methylhex-1-en-3-one
CID 18934129
6-Hydroxy-2-methylhex-1-ene-3,4-dione
CID 19892584
5,6-Dihydroxy-2-methylhex-1-en-3-one
CID 20222646
5-Hydroxy-2-methylhex-1-en-3-one
CID 20433177
5-Hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one
CID 54233934
6-Ethoxy-5-hydroxy-2-methylhex-1-en-3-one
CID 58782975
Actinium;2-(hydroxymethyl)-5-methyl-2,3-dihydropyran-4-one
CID 59066609
5-Hydroxy-6-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-methylhex-1-en-3-one
CID 88597491
6,7-Dihydroxy-2-methylhept-1-en-3-one
CID 89096009
5-(2-Hydroxyethoxy)-2-methylpent-1-en-3-one
CID 90191315
5-Hydroxy-6-methoxy-2-methylhex-1-en-3-one
CID 90779314
4,5-Dihydroxy-6-[2-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)ethoxy]-2-methylhex-1-en-3-one
CID 140532732

Frequently Asked Questions

What is the IUPAC name of CID 58782940?
The IUPAC name of CID 58782940 (CID 58782940) is not available.
What is the SMILES notation for CID 58782940?
The canonical SMILES for CID 58782940 is [CH]OCC(O)CC(=O)C(=C)C.
What is the InChIKey of CID 58782940?
The InChIKey is BWZCXQJEULLDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(2)8(10)4-7(9)5-11-3/h3,7,9H,1,4-5H2,2H3.
What are the key properties of CID 58782940?
CID 58782940 has a molecular weight of 156.18 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58782940 is sourced from PubChem (CID 58782940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).