methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate

C20H28O5 — CID 25066806

IUPACmethoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
SMILESCOCOC(=O)c1ccc(OC)c(OC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C20H28O5/c1-15(2)7-6-8-16(3)11-12-24-19-13-17(9-10-18(19)23-5)20(21)25-14-22-4/h7,9-11,13H,6,8,12,14H2,1-5H3/b16-11+
InChIKeyBVRLQRNHXCEERL-LFIBNONCSA-N
MW348.44 g/mol
LogP4.53
Rot. Bonds10

About methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate

methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate (PubChem CID 25066806) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate.

Molecular Properties

Compound Namemethoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
PubChem CID25066806
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
SMILESCOCOC(=O)c1ccc(OC)c(OC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C20H28O5/c1-15(2)7-6-8-16(3)11-12-24-19-13-17(9-10-18(19)23-5)20(21)25-14-22-4/h7,9-11,13H,6,8,12,14H2,1-5H3/b16-11+
InChIKeyBVRLQRNHXCEERL-LFIBNONCSA-N
XLogP4.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.53
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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155567239
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 139593936
[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate
CID 15127825
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 139593953
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413
3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid
CID 67564929

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?
The IUPAC name of methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate (CID 25066806) is methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate.
What is the SMILES notation for methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?
The canonical SMILES for methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate is COCOC(=O)c1ccc(OC)c(OC/C=C(\C)CCC=C(C)C)c1.
What is the InChIKey of methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?
The InChIKey is BVRLQRNHXCEERL-LFIBNONCSA-N. The full InChI is InChI=1S/C20H28O5/c1-15(2)7-6-8-16(3)11-12-24-19-13-17(9-10-18(19)23-5)20(21)25-14-22-4/h7,9-11,13H,6,8,12,14H2,1-5H3/b16-11+.
What are the key properties of methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate has a molecular weight of 348.44 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate is sourced from PubChem (CID 25066806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).