1,4-dihydroxyhept-5-en-2-one

C7H12O3 — CID 59965404

IUPAC1,4-dihydroxyhept-5-en-2-one
SMILESCC=CC(O)CC(=O)CO
InChIInChI=1S/C7H12O3/c1-2-3-6(9)4-7(10)5-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyOBKMZCHSULMNEK-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.13
Rot. Bonds4

About 1,4-dihydroxyhept-5-en-2-one

1,4-dihydroxyhept-5-en-2-one (PubChem CID 59965404) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1,4-dihydroxyhept-5-en-2-one.

Molecular Properties

Compound Name1,4-dihydroxyhept-5-en-2-one
PubChem CID59965404
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1,4-dihydroxyhept-5-en-2-one
SMILESCC=CC(O)CC(=O)CO
InChIInChI=1S/C7H12O3/c1-2-3-6(9)4-7(10)5-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyOBKMZCHSULMNEK-UHFFFAOYSA-N
XLogP-0.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-3-cyclohexenone
CID 10171238
3-hydroxy-(E)-4-hexen-2-one
CID 17861473
(7E)-6-hydroxy-7-nonen-4-one
CID 12451637
3-Hydroxy-4hexen-2-one
CID 73412155
3-hydroxy-(E)-4-hepten-2-one
CID 45085290
(5E,7E)-4-hydroxynona-5,7-dien-2-one
CID 10176228
(E)-5,8-dihydroxydodec-6-ene-4,9-dione
CID 18002495
(E)-4-hydroxyhept-5-en-3-one
CID 18431368
2,5-Dihydroxyundec-6-en-3-one
CID 53757299
4-Hydroxynona-5,7-dien-2-one
CID 53841485
5-Hydroxycyclohex-3-en-1-one
CID 54115157
3-Hydroxy-2-oxohex-4-enoic acid
CID 57246038

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxyhept-5-en-2-one?
The IUPAC name of 1,4-dihydroxyhept-5-en-2-one (CID 59965404) is 1,4-dihydroxyhept-5-en-2-one.
What is the SMILES notation for 1,4-dihydroxyhept-5-en-2-one?
The canonical SMILES for 1,4-dihydroxyhept-5-en-2-one is CC=CC(O)CC(=O)CO.
What is the InChIKey of 1,4-dihydroxyhept-5-en-2-one?
The InChIKey is OBKMZCHSULMNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-3-6(9)4-7(10)5-8/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of 1,4-dihydroxyhept-5-en-2-one?
1,4-dihydroxyhept-5-en-2-one has a molecular weight of 144.17 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxyhept-5-en-2-one is sourced from PubChem (CID 59965404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).