methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate

C9H16O4 — CID 100950695

IUPACmethyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
SMILESCC[C@@H](/C=C/C(=O)OC)OCCO
InChIInChI=1S/C9H16O4/c1-3-8(13-7-6-10)4-5-9(11)12-2/h4-5,8,10H,3,6-7H2,1-2H3/b5-4+/t8-/m0/s1
InChIKeyHUUCWZDXXJJHLB-ZJELKQJVSA-N
MW188.22 g/mol
LogP0.50
Rot. Bonds6

About methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate

methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate (PubChem CID 100950695) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
PubChem CID100950695
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
SMILESCC[C@@H](/C=C/C(=O)OC)OCCO
InChIInChI=1S/C9H16O4/c1-3-8(13-7-6-10)4-5-9(11)12-2/h4-5,8,10H,3,6-7H2,1-2H3/b5-4+/t8-/m0/s1
InChIKeyHUUCWZDXXJJHLB-ZJELKQJVSA-N
XLogP0.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-4-(2-hydroxyethoxy)hex-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

methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate
CID 54282781
methyl (2E)-4-ethylhepta-2,6-dienoate
CID 12681348
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
CID 42643087
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 4-bromopent-2-enoate
CID 54128087
methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
CID 135024558

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate?
The IUPAC name of methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate (CID 100950695) is methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate?
The canonical SMILES for methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate is CC[C@@H](/C=C/C(=O)OC)OCCO.
What is the InChIKey of methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate?
The InChIKey is HUUCWZDXXJJHLB-ZJELKQJVSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-8(13-7-6-10)4-5-9(11)12-2/h4-5,8,10H,3,6-7H2,1-2H3/b5-4+/t8-/m0/s1.
What are the key properties of methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate?
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate is sourced from PubChem (CID 100950695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).