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

C8H14O2 — CID 118477308

IUPAC6-hydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)O
InChIInChI=1S/C8H14O2/c1-6(2)8(10)5-4-7(3)9/h7,9H,1,4-5H2,2-3H3
InChIKeyPFFRXWSSLATHRX-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds4

About 6-hydroxy-2-methylhept-1-en-3-one

6-hydroxy-2-methylhept-1-en-3-one (PubChem CID 118477308) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 6-hydroxy-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name6-hydroxy-2-methylhept-1-en-3-one
PubChem CID118477308
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name6-hydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)O
InChIInChI=1S/C8H14O2/c1-6(2)8(10)5-4-7(3)9/h7,9H,1,4-5H2,2-3H3
InChIKeyPFFRXWSSLATHRX-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 6-hydroxy-2-methylhept-1-en-3-one?
The IUPAC name of 6-hydroxy-2-methylhept-1-en-3-one (CID 118477308) is 6-hydroxy-2-methylhept-1-en-3-one.
What is the SMILES notation for 6-hydroxy-2-methylhept-1-en-3-one?
The canonical SMILES for 6-hydroxy-2-methylhept-1-en-3-one is C=C(C)C(=O)CCC(C)O.
What is the InChIKey of 6-hydroxy-2-methylhept-1-en-3-one?
The InChIKey is PFFRXWSSLATHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)8(10)5-4-7(3)9/h7,9H,1,4-5H2,2-3H3.
What are the key properties of 6-hydroxy-2-methylhept-1-en-3-one?
6-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 6-hydroxy-2-methylhept-1-en-3-one is sourced from PubChem (CID 118477308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).