(E)-2-hydroxy-2-methylhept-4-en-3-one

C8H14O2 — CID 11217311

IUPAC(E)-2-hydroxy-2-methylhept-4-en-3-one
SMILESCC/C=C/C(=O)C(C)(C)O
InChIInChI=1S/C8H14O2/c1-4-5-6-7(9)8(2,3)10/h5-6,10H,4H2,1-3H3/b6-5+
InChIKeyMPDPZCFHTAVWIY-AATRIKPKSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds3

About (E)-2-hydroxy-2-methylhept-4-en-3-one

(E)-2-hydroxy-2-methylhept-4-en-3-one (PubChem CID 11217311) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-2-hydroxy-2-methylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-2-hydroxy-2-methylhept-4-en-3-one
PubChem CID11217311
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-2-hydroxy-2-methylhept-4-en-3-one
SMILESCC/C=C/C(=O)C(C)(C)O
InChIInChI=1S/C8H14O2/c1-4-5-6-7(9)8(2,3)10/h5-6,10H,4H2,1-3H3/b6-5+
InChIKeyMPDPZCFHTAVWIY-AATRIKPKSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 (E)-2-hydroxy-2-methylhept-4-en-3-one?
The IUPAC name of (E)-2-hydroxy-2-methylhept-4-en-3-one (CID 11217311) is (E)-2-hydroxy-2-methylhept-4-en-3-one.
What is the SMILES notation for (E)-2-hydroxy-2-methylhept-4-en-3-one?
The canonical SMILES for (E)-2-hydroxy-2-methylhept-4-en-3-one is CC/C=C/C(=O)C(C)(C)O.
What is the InChIKey of (E)-2-hydroxy-2-methylhept-4-en-3-one?
The InChIKey is MPDPZCFHTAVWIY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-6-7(9)8(2,3)10/h5-6,10H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-2-hydroxy-2-methylhept-4-en-3-one?
(E)-2-hydroxy-2-methylhept-4-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-2-methylhept-4-en-3-one is sourced from PubChem (CID 11217311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).