5-hydroxy-2-methylhept-1-en-3-one

C8H14O2 — CID 88576857

IUPAC5-hydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(O)CC
InChIInChI=1S/C8H14O2/c1-4-7(9)5-8(10)6(2)3/h7,9H,2,4-5H2,1,3H3
InChIKeyDSFUQAUFTAHRLZ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds4

About 5-hydroxy-2-methylhept-1-en-3-one

5-hydroxy-2-methylhept-1-en-3-one (PubChem CID 88576857) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-hydroxy-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-2-methylhept-1-en-3-one
PubChem CID88576857
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-hydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(O)CC
InChIInChI=1S/C8H14O2/c1-4-7(9)5-8(10)6(2)3/h7,9H,2,4-5H2,1,3H3
InChIKeyDSFUQAUFTAHRLZ-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
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 5-hydroxy-2-methylhept-1-en-3-one?
The IUPAC name of 5-hydroxy-2-methylhept-1-en-3-one (CID 88576857) is 5-hydroxy-2-methylhept-1-en-3-one.
What is the SMILES notation for 5-hydroxy-2-methylhept-1-en-3-one?
The canonical SMILES for 5-hydroxy-2-methylhept-1-en-3-one is C=C(C)C(=O)CC(O)CC.
What is the InChIKey of 5-hydroxy-2-methylhept-1-en-3-one?
The InChIKey is DSFUQAUFTAHRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(9)5-8(10)6(2)3/h7,9H,2,4-5H2,1,3H3.
What are the key properties of 5-hydroxy-2-methylhept-1-en-3-one?
5-hydroxy-2-methylhept-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylhept-1-en-3-one is sourced from PubChem (CID 88576857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).