methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate

C11H20O5 — CID 42643087

IUPACmethyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
SMILESCOCO[C@H](/C=C/C(=O)OC)CC[C@H](C)O
InChIInChI=1S/C11H20O5/c1-9(12)4-5-10(16-8-14-2)6-7-11(13)15-3/h6-7,9-10,12H,4-5,8H2,1-3H3/b7-6+/t9-,10-/m0/s1
InChIKeyNMOAVRRYGPTCJC-CAFLDADYSA-N
MW232.28 g/mol
LogP0.87
Rot. Bonds8

About methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate

methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate (PubChem CID 42643087) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
PubChem CID42643087
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Namemethyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
SMILESCOCO[C@H](/C=C/C(=O)OC)CC[C@H](C)O
InChIInChI=1S/C11H20O5/c1-9(12)4-5-10(16-8-14-2)6-7-11(13)15-3/h6-7,9-10,12H,4-5,8H2,1-3H3/b7-6+/t9-,10-/m0/s1
InChIKeyNMOAVRRYGPTCJC-CAFLDADYSA-N
XLogP0.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-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

(2R,5R)-5-(methoxymethoxy)hept-6-en-2-ol
CID 44604186
ethyl (E,4R)-4-(methoxymethoxy)non-2-enoate
CID 14737920
ethyl (E,4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoate
CID 123856196
ethyl (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoate
CID 123555180
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
CID 102461121
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
CID 10959149
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
CID 100950695
methyl (4S)-4-aminopent-2-enoate
CID 91583994

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate?
The IUPAC name of methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate (CID 42643087) is methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate.
What is the SMILES notation for methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate?
The canonical SMILES for methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate is COCO[C@H](/C=C/C(=O)OC)CC[C@H](C)O.
What is the InChIKey of methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate?
The InChIKey is NMOAVRRYGPTCJC-CAFLDADYSA-N. The full InChI is InChI=1S/C11H20O5/c1-9(12)4-5-10(16-8-14-2)6-7-11(13)15-3/h6-7,9-10,12H,4-5,8H2,1-3H3/b7-6+/t9-,10-/m0/s1.
What are the key properties of methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate?
methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate is sourced from PubChem (CID 42643087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).