methyl 7-(oxan-2-yloxy)hept-2-enoate

C13H22O4 — CID 54404375

IUPACmethyl 7-(oxan-2-yloxy)hept-2-enoate
SMILESCOC(=O)C=CCCCCOC1CCCCO1
InChIInChI=1S/C13H22O4/c1-15-12(14)8-4-2-3-6-10-16-13-9-5-7-11-17-13/h4,8,13H,2-3,5-7,9-11H2,1H3
InChIKeyVPPZTZFBWUYCBP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds7

About methyl 7-(oxan-2-yloxy)hept-2-enoate

methyl 7-(oxan-2-yloxy)hept-2-enoate (PubChem CID 54404375) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 7-(oxan-2-yloxy)hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-(oxan-2-yloxy)hept-2-enoate
PubChem CID54404375
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 7-(oxan-2-yloxy)hept-2-enoate
SMILESCOC(=O)C=CCCCCOC1CCCCO1
InChIInChI=1S/C13H22O4/c1-15-12(14)8-4-2-3-6-10-16-13-9-5-7-11-17-13/h4,8,13H,2-3,5-7,9-11H2,1H3
InChIKeyVPPZTZFBWUYCBP-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(oxan-2-yloxy)hept-2-enoate?
The IUPAC name of methyl 7-(oxan-2-yloxy)hept-2-enoate (CID 54404375) is methyl 7-(oxan-2-yloxy)hept-2-enoate.
What is the SMILES notation for methyl 7-(oxan-2-yloxy)hept-2-enoate?
The canonical SMILES for methyl 7-(oxan-2-yloxy)hept-2-enoate is COC(=O)C=CCCCCOC1CCCCO1.
What is the InChIKey of methyl 7-(oxan-2-yloxy)hept-2-enoate?
The InChIKey is VPPZTZFBWUYCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-15-12(14)8-4-2-3-6-10-16-13-9-5-7-11-17-13/h4,8,13H,2-3,5-7,9-11H2,1H3.
What are the key properties of methyl 7-(oxan-2-yloxy)hept-2-enoate?
methyl 7-(oxan-2-yloxy)hept-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(oxan-2-yloxy)hept-2-enoate is sourced from PubChem (CID 54404375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).