methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate

C9H16O3 — CID 13215306

IUPACmethyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate
SMILESCC[C@@H](/C=C/C(=O)OC)[C@@H](C)O
InChIInChI=1S/C9H16O3/c1-4-8(7(2)10)5-6-9(11)12-3/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1
InChIKeyAJEKBMMTFYYSPS-KTERXBQFSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate

methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate (PubChem CID 13215306) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate
PubChem CID13215306
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate
SMILESCC[C@@H](/C=C/C(=O)OC)[C@@H](C)O
InChIInChI=1S/C9H16O3/c1-4-8(7(2)10)5-6-9(11)12-3/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1
InChIKeyAJEKBMMTFYYSPS-KTERXBQFSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate 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

(2S,3S)-2-[(1E,3Z,5R)-3-ethyl-7-hydroxy-5-methylhepta-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 44327218
(2S,3S)-2-[(1E,3Z,5R)-3-ethyl-7-hydroxy-5-methylhepta-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 44327218
5-Hydroxy-4-methylhept-2-enoic acid
CID 72727158
5-Hydroxy-4-methylhept-2-enoic acid
CID 72727158
Desacetylumuravumbolide
CID 11298768
Desacetylumuravumbolide
CID 11298768
(3Z,6R,9Z,11R,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,9-diene-2,8-dione
CID 101670023
Colletol
CID 139583671
Gliomacid A
CID 139590655
methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 5469451
Mycinonic acid I
CID 14082277
ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate
CID 135016465

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate?
The IUPAC name of methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate (CID 13215306) is methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate is CC[C@@H](/C=C/C(=O)OC)[C@@H](C)O.
What is the InChIKey of methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate?
The InChIKey is AJEKBMMTFYYSPS-KTERXBQFSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(7(2)10)5-6-9(11)12-3/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1.
What are the key properties of methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate?
methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate is sourced from PubChem (CID 13215306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).