(E,5S)-5-hydroxy-6-methylhept-2-en-4-one

C8H14O2 — CID 11969830

IUPAC(E,5S)-5-hydroxy-6-methylhept-2-en-4-one
SMILESC/C=C/C(=O)[C@@H](O)C(C)C
InChIInChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h4-6,8,10H,1-3H3/b5-4+/t8-/m0/s1
InChIKeyPISGFDGTPRVQLD-ZJELKQJVSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds3

About (E,5S)-5-hydroxy-6-methylhept-2-en-4-one

(E,5S)-5-hydroxy-6-methylhept-2-en-4-one (PubChem CID 11969830) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E,5S)-5-hydroxy-6-methylhept-2-en-4-one.

Molecular Properties

Compound Name(E,5S)-5-hydroxy-6-methylhept-2-en-4-one
PubChem CID11969830
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E,5S)-5-hydroxy-6-methylhept-2-en-4-one
SMILESC/C=C/C(=O)[C@@H](O)C(C)C
InChIInChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h4-6,8,10H,1-3H3/b5-4+/t8-/m0/s1
InChIKeyPISGFDGTPRVQLD-ZJELKQJVSA-N
XLogP1.15
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 ≤ 51.15
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,5S)-5-hydroxy-6-methylhept-2-en-4-one?
The IUPAC name of (E,5S)-5-hydroxy-6-methylhept-2-en-4-one (CID 11969830) is (E,5S)-5-hydroxy-6-methylhept-2-en-4-one.
What is the SMILES notation for (E,5S)-5-hydroxy-6-methylhept-2-en-4-one?
The canonical SMILES for (E,5S)-5-hydroxy-6-methylhept-2-en-4-one is C/C=C/C(=O)[C@@H](O)C(C)C.
What is the InChIKey of (E,5S)-5-hydroxy-6-methylhept-2-en-4-one?
The InChIKey is PISGFDGTPRVQLD-ZJELKQJVSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h4-6,8,10H,1-3H3/b5-4+/t8-/m0/s1.
What are the key properties of (E,5S)-5-hydroxy-6-methylhept-2-en-4-one?
(E,5S)-5-hydroxy-6-methylhept-2-en-4-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxy-6-methylhept-2-en-4-one is sourced from PubChem (CID 11969830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).