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

C8H14O2 — CID 100976633

IUPAC(E,5R)-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-/m1/s1
InChIKeyPISGFDGTPRVQLD-WTSVBCDHSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds3

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

(E,5R)-5-hydroxy-6-methylhept-2-en-4-one (PubChem CID 100976633) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E,5R)-5-hydroxy-6-methylhept-2-en-4-one.

Molecular Properties

Compound Name(E,5R)-5-hydroxy-6-methylhept-2-en-4-one
PubChem CID100976633
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E,5R)-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-/m1/s1
InChIKeyPISGFDGTPRVQLD-WTSVBCDHSA-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'}

Analyze (E,5R)-5-hydroxy-6-methylhept-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,5R)-5,6,6-trimethylhept-2-en-4-one
CID 134921683
1-aminoethanol;(E)-but-2-enoic acid
CID 87299473
hepta-2,5-dien-4-one
CID 54179619
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
CID 170844591
CID 170844591
but-2-enoic acid;phosphane;hydrate
CID 161337391
3-hydroxy-4-oxohept-5-ene-1-sulfonic acid
CID 173131410
2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one
CID 174639875
6-methylhept-2-en-4-one
CID 54395514
(E)-N-[1-[[(E)-but-2-enoyl]amino]ethyl]but-2-enamide
CID 134844931
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
(Z)-5-(methylamino)hept-2-en-4-one
CID 123783043

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-hydroxy-6-methylhept-2-en-4-one?
The IUPAC name of (E,5R)-5-hydroxy-6-methylhept-2-en-4-one (CID 100976633) is (E,5R)-5-hydroxy-6-methylhept-2-en-4-one.
What is the SMILES notation for (E,5R)-5-hydroxy-6-methylhept-2-en-4-one?
The canonical SMILES for (E,5R)-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,5R)-5-hydroxy-6-methylhept-2-en-4-one?
The InChIKey is PISGFDGTPRVQLD-WTSVBCDHSA-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-/m1/s1.
What are the key properties of (E,5R)-5-hydroxy-6-methylhept-2-en-4-one?
(E,5R)-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,5R)-5-hydroxy-6-methylhept-2-en-4-one is sourced from PubChem (CID 100976633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).