1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen

C8H16O2 — CID 144829404

IUPAC1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen
SMILESC=C(CCC)C(=O)CCO.[H][H]
InChIInChI=1S/C8H14O2.H2/c1-3-4-7(2)8(10)5-6-9;/h9H,2-6H2,1H3;1H
InChIKeyLGBSKVWHFAABCZ-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.54
Rot. Bonds5

About 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen

1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen (PubChem CID 144829404) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen.

Molecular Properties

Compound Name1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen
PubChem CID144829404
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen
SMILESC=C(CCC)C(=O)CCO.[H][H]
InChIInChI=1S/C8H14O2.H2/c1-3-4-7(2)8(10)5-6-9;/h9H,2-6H2,1H3;1H
InChIKeyLGBSKVWHFAABCZ-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen?
The IUPAC name of 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen (CID 144829404) is 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen.
What is the SMILES notation for 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen?
The canonical SMILES for 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen is C=C(CCC)C(=O)CCO.[H][H].
What is the InChIKey of 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen?
The InChIKey is LGBSKVWHFAABCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.H2/c1-3-4-7(2)8(10)5-6-9;/h9H,2-6H2,1H3;1H.
What are the key properties of 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen?
1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen has a molecular weight of 144.21 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methylideneheptan-3-one;molecular hydrogen is sourced from PubChem (CID 144829404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).