methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate

C19H28O5 — CID 141468283

IUPACmethyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OCC=C(C)C)=CC(OC)(OCC=C(C)C)C1
InChIInChI=1S/C19H28O5/c1-14(2)7-9-23-17-11-16(18(20)21-5)12-19(13-17,22-6)24-10-8-15(3)4/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyFNKZAVBAHVSRBZ-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.68
Rot. Bonds8

About methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate

methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 141468283) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate
PubChem CID141468283
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OCC=C(C)C)=CC(OC)(OCC=C(C)C)C1
InChIInChI=1S/C19H28O5/c1-14(2)7-9-23-17-11-16(18(20)21-5)12-19(13-17,22-6)24-10-8-15(3)4/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyFNKZAVBAHVSRBZ-UHFFFAOYSA-N
XLogP3.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10732689
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CID 121223218
Methyl 6-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oct-5-enoate
CID 76448050
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one
CID 135010176
Methyl 6-(2-methoxyethylidene)-2-methyl-3,6-dihydro-2h-pyran-4-carboxylate
CID 145721524
Ethyl 2-methyl-6-pentylidene-3,6-dihydro-2h-pyran-4-carboxylate
CID 145721530
Methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate
CID 162398312
Ethyl 6-oxo-2,4-dipropylpyran-3-carboxylate
CID 164685128
methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate
CID 10517030
Methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
CID 10826731
ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]acetate
CID 14594794
diethyl (E)-2-(4-methyl-2-methylidenepent-3-enyl)pent-2-enedioate
CID 14909364

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate (CID 141468283) is methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(OCC=C(C)C)=CC(OC)(OCC=C(C)C)C1.
What is the InChIKey of methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is FNKZAVBAHVSRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-14(2)7-9-23-17-11-16(18(20)21-5)12-19(13-17,22-6)24-10-8-15(3)4/h7-8,11,13H,9-10,12H2,1-6H3.
What are the key properties of methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 141468283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).