methyl (E)-6-(oxan-2-yloxy)hex-2-enoate

C12H20O4 — CID 14462366

IUPACmethyl (E)-6-(oxan-2-yloxy)hex-2-enoate
SMILESCOC(=O)/C=C/CCCOC1CCCCO1
InChIInChI=1S/C12H20O4/c1-14-11(13)7-3-2-5-9-15-12-8-4-6-10-16-12/h3,7,12H,2,4-6,8-10H2,1H3/b7-3+
InChIKeyMXYKHVMAQDDEBF-XVNBXDOJSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds6

About methyl (E)-6-(oxan-2-yloxy)hex-2-enoate

methyl (E)-6-(oxan-2-yloxy)hex-2-enoate (PubChem CID 14462366) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (E)-6-(oxan-2-yloxy)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(oxan-2-yloxy)hex-2-enoate
PubChem CID14462366
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (E)-6-(oxan-2-yloxy)hex-2-enoate
SMILESCOC(=O)/C=C/CCCOC1CCCCO1
InChIInChI=1S/C12H20O4/c1-14-11(13)7-3-2-5-9-15-12-8-4-6-10-16-12/h3,7,12H,2,4-6,8-10H2,1H3/b7-3+
InChIKeyMXYKHVMAQDDEBF-XVNBXDOJSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-6-(oxan-2-yloxy)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

Aspergilsmin F
CID 156581971
Aspergilsmin G
CID 156581972
2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035
(5S)-5-(Tetrahydropyran-2-yloxymethyl)-5H-furan-2-one
CID 14432036
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
ethyl (Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoate
CID 10825238
2,6-Octadienal, 2,6-dimethyl-8-(tetrahydro-2H-2-pyranyloxy)
CID 5367953
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid
CID 11032567

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(oxan-2-yloxy)hex-2-enoate?
The IUPAC name of methyl (E)-6-(oxan-2-yloxy)hex-2-enoate (CID 14462366) is methyl (E)-6-(oxan-2-yloxy)hex-2-enoate.
What is the SMILES notation for methyl (E)-6-(oxan-2-yloxy)hex-2-enoate?
The canonical SMILES for methyl (E)-6-(oxan-2-yloxy)hex-2-enoate is COC(=O)/C=C/CCCOC1CCCCO1.
What is the InChIKey of methyl (E)-6-(oxan-2-yloxy)hex-2-enoate?
The InChIKey is MXYKHVMAQDDEBF-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H20O4/c1-14-11(13)7-3-2-5-9-15-12-8-4-6-10-16-12/h3,7,12H,2,4-6,8-10H2,1H3/b7-3+.
What are the key properties of methyl (E)-6-(oxan-2-yloxy)hex-2-enoate?
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(oxan-2-yloxy)hex-2-enoate is sourced from PubChem (CID 14462366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).