7-hydroxyhept-5-en-3-one

C7H12O2 — CID 90766087

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

About 7-hydroxyhept-5-en-3-one

7-hydroxyhept-5-en-3-one (PubChem CID 90766087) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 7-hydroxyhept-5-en-3-one.

Molecular Properties

Compound Name7-hydroxyhept-5-en-3-one
PubChem CID90766087
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name7-hydroxyhept-5-en-3-one
SMILESCCC(=O)CC=CCO
InChIInChI=1S/C7H12O2/c1-2-7(9)5-3-4-6-8/h3-4,8H,2,5-6H2,1H3
InChIKeyFCYMTAJOCNIDDO-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-2-ene-1,4-diol;propanoic acid
CID 71351033
(2Z,5E)-6-iodo-5-methylhexa-2,5-dien-1-ol
CID 102203445
ethane-1,2-diol;pentan-3-one
CID 87374843
hydrogen peroxide;pentan-3-one
CID 18361632
pentan-3-one;trihydrochloride
CID 172711203
methyl (3Z,6Z,9Z)-11-hydroxyundeca-3,6,9-trienoate
CID 118240850
acetic acid;(Z)-hex-2-en-1-ol
CID 170839903
CID 175978360
CID 175978360
(E)-7-methyltridec-5-en-3-one
CID 89048290
tricos-7-ene-2,5,15,18,21-pentone
CID 149435006
methyl 3-oxooct-5-enoate
CID 85255461
(E)-hex-2-en-1-ol;hydrochloride
CID 141009996

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyhept-5-en-3-one?
The IUPAC name of 7-hydroxyhept-5-en-3-one (CID 90766087) is 7-hydroxyhept-5-en-3-one.
What is the SMILES notation for 7-hydroxyhept-5-en-3-one?
The canonical SMILES for 7-hydroxyhept-5-en-3-one is CCC(=O)CC=CCO.
What is the InChIKey of 7-hydroxyhept-5-en-3-one?
The InChIKey is FCYMTAJOCNIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-7(9)5-3-4-6-8/h3-4,8H,2,5-6H2,1H3.
What are the key properties of 7-hydroxyhept-5-en-3-one?
7-hydroxyhept-5-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-5-en-3-one is sourced from PubChem (CID 90766087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).