[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate

C19H24O5 — CID 15127825

IUPAC[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC/C(C)=C/C(=O)C=C(C)C)cc1OC
InChIInChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-7,10-12H,8-9H2,1-5H3/b14-11+
InChIKeyBJMCAZDQBKCTQW-SDNWHVSQSA-N
MW332.40 g/mol
LogP3.73
Rot. Bonds8

About [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate

[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate (PubChem CID 15127825) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate
PubChem CID15127825
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC/C(C)=C/C(=O)C=C(C)C)cc1OC
InChIInChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-7,10-12H,8-9H2,1-5H3/b14-11+
InChIKeyBJMCAZDQBKCTQW-SDNWHVSQSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
CID 2912784
2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
CID 175234881
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate
CID 44566821
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
3-methoxy-4-(2-oxopropoxy)benzamide
CID 62030666
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689

Frequently Asked Questions

What is the IUPAC name of [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate?
The IUPAC name of [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate (CID 15127825) is [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC/C(C)=C/C(=O)C=C(C)C)cc1OC.
What is the InChIKey of [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate?
The InChIKey is BJMCAZDQBKCTQW-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-7,10-12H,8-9H2,1-5H3/b14-11+.
What are the key properties of [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate?
[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate has a molecular weight of 332.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 15127825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).