methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate

C15H26O4 — CID 11977271

IUPACmethyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C15H26O4/c1-13(7-3-4-8-14(16)17-2)10-12-19-15-9-5-6-11-18-15/h4,8,13,15H,3,5-7,9-12H2,1-2H3/b8-4+/t13-,15?/m0/s1
InChIKeyMVQBDDDGXNSCLS-GMYBRRCDSA-N
MW270.37 g/mol
LogP3.07
Rot. Bonds8

About methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate

methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate (PubChem CID 11977271) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
PubChem CID11977271
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C15H26O4/c1-13(7-3-4-8-14(16)17-2)10-12-19-15-9-5-6-11-18-15/h4,8,13,15H,3,5-7,9-12H2,1-2H3/b8-4+/t13-,15?/m0/s1
InChIKeyMVQBDDDGXNSCLS-GMYBRRCDSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)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

methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
CID 10638872
ethyl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 15839787
2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
CID 70570325
2-(3-methylpentoxy)oxane
CID 14309360
3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
CID 56619914
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
(E)-5-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pent-2-enoic acid
CID 139578710
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
8-(oxan-2-yloxy)oct-5-en-4-ol
CID 71414268
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate?
The IUPAC name of methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate (CID 11977271) is methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate?
The canonical SMILES for methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate is COC(=O)/C=C/CC[C@H](C)CCOC1CCCCO1.
What is the InChIKey of methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate?
The InChIKey is MVQBDDDGXNSCLS-GMYBRRCDSA-N. The full InChI is InChI=1S/C15H26O4/c1-13(7-3-4-8-14(16)17-2)10-12-19-15-9-5-6-11-18-15/h4,8,13,15H,3,5-7,9-12H2,1-2H3/b8-4+/t13-,15?/m0/s1.
What are the key properties of methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate?
methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate is sourced from PubChem (CID 11977271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).