6-propoxyhept-1-en-3-one;hydrate

C10H20O3 — CID 88846119

IUPAC6-propoxyhept-1-en-3-one;hydrate
SMILESC=CC(=O)CCC(C)OCCC.O
InChIInChI=1S/C10H18O2.H2O/c1-4-8-12-9(3)6-7-10(11)5-2;/h5,9H,2,4,6-8H2,1,3H3;1H2
InChIKeyAHLXGUGJFXSXSF-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.51
Rot. Bonds7

About 6-propoxyhept-1-en-3-one;hydrate

6-propoxyhept-1-en-3-one;hydrate (PubChem CID 88846119) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 6-propoxyhept-1-en-3-one;hydrate.

Molecular Properties

Compound Name6-propoxyhept-1-en-3-one;hydrate
PubChem CID88846119
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name6-propoxyhept-1-en-3-one;hydrate
SMILESC=CC(=O)CCC(C)OCCC.O
InChIInChI=1S/C10H18O2.H2O/c1-4-8-12-9(3)6-7-10(11)5-2;/h5,9H,2,4,6-8H2,1,3H3;1H2
InChIKeyAHLXGUGJFXSXSF-UHFFFAOYSA-N
XLogP1.51
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 6-propoxyhept-1-en-3-one;hydrate?
The IUPAC name of 6-propoxyhept-1-en-3-one;hydrate (CID 88846119) is 6-propoxyhept-1-en-3-one;hydrate.
What is the SMILES notation for 6-propoxyhept-1-en-3-one;hydrate?
The canonical SMILES for 6-propoxyhept-1-en-3-one;hydrate is C=CC(=O)CCC(C)OCCC.O.
What is the InChIKey of 6-propoxyhept-1-en-3-one;hydrate?
The InChIKey is AHLXGUGJFXSXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.H2O/c1-4-8-12-9(3)6-7-10(11)5-2;/h5,9H,2,4,6-8H2,1,3H3;1H2.
What are the key properties of 6-propoxyhept-1-en-3-one;hydrate?
6-propoxyhept-1-en-3-one;hydrate has a molecular weight of 188.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propoxyhept-1-en-3-one;hydrate is sourced from PubChem (CID 88846119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).