7-hydroxyhept-4-en-3-one

C7H12O2 — CID 91613454

IUPAC7-hydroxyhept-4-en-3-one
SMILESCCC(=O)C=CCCO
InChIInChI=1S/C7H12O2/c1-2-7(9)5-3-4-6-8/h3,5,8H,2,4,6H2,1H3
InChIKeyXGIGCLQHQSYTQU-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds4

About 7-hydroxyhept-4-en-3-one

7-hydroxyhept-4-en-3-one (PubChem CID 91613454) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 7-hydroxyhept-4-en-3-one.

Molecular Properties

Compound Name7-hydroxyhept-4-en-3-one
PubChem CID91613454
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name7-hydroxyhept-4-en-3-one
SMILESCCC(=O)C=CCCO
InChIInChI=1S/C7H12O2/c1-2-7(9)5-3-4-6-8/h3,5,8H,2,4,6H2,1H3
InChIKeyXGIGCLQHQSYTQU-UHFFFAOYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
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 7-hydroxyhept-4-en-3-one?
The IUPAC name of 7-hydroxyhept-4-en-3-one (CID 91613454) is 7-hydroxyhept-4-en-3-one.
What is the SMILES notation for 7-hydroxyhept-4-en-3-one?
The canonical SMILES for 7-hydroxyhept-4-en-3-one is CCC(=O)C=CCCO.
What is the InChIKey of 7-hydroxyhept-4-en-3-one?
The InChIKey is XGIGCLQHQSYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-7(9)5-3-4-6-8/h3,5,8H,2,4,6H2,1H3.
What are the key properties of 7-hydroxyhept-4-en-3-one?
7-hydroxyhept-4-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyhept-4-en-3-one is sourced from PubChem (CID 91613454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).