methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate

C16H22O5 — CID 135024938

IUPACmethyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate
SMILESC=CCCCc1cc(OCOC)cc(OC)c1C(=O)OC
InChIInChI=1S/C16H22O5/c1-5-6-7-8-12-9-13(21-11-18-2)10-14(19-3)15(12)16(17)20-4/h5,9-10H,1,6-8,11H2,2-4H3
InChIKeyPYNMZJGVXWTVLZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.97
Rot. Bonds9

About methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate

methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate (PubChem CID 135024938) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate
PubChem CID135024938
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate
SMILESC=CCCCc1cc(OCOC)cc(OC)c1C(=O)OC
InChIInChI=1S/C16H22O5/c1-5-6-7-8-12-9-13(21-11-18-2)10-14(19-3)15(12)16(17)20-4/h5,9-10H,1,6-8,11H2,2-4H3
InChIKeyPYNMZJGVXWTVLZ-UHFFFAOYSA-N
XLogP2.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate?
The IUPAC name of methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate (CID 135024938) is methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate.
What is the SMILES notation for methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate?
The canonical SMILES for methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate is C=CCCCc1cc(OCOC)cc(OC)c1C(=O)OC.
What is the InChIKey of methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate?
The InChIKey is PYNMZJGVXWTVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-6-7-8-12-9-13(21-11-18-2)10-14(19-3)15(12)16(17)20-4/h5,9-10H,1,6-8,11H2,2-4H3.
What are the key properties of methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate?
methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate has a molecular weight of 294.35 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate is sourced from PubChem (CID 135024938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).