[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate

C13H16O3 — CID 135086590

IUPAC[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/C=C\C(C)C)cc1
InChIInChI=1S/C13H16O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-10H,1-3H3/b9-8-
InChIKeyNCLNWJWLSUXUNN-HJWRWDBZSA-N
MW220.27 g/mol
LogP3.02
Rot. Bonds4

About [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate

[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate (PubChem CID 135086590) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate
PubChem CID135086590
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/C=C\C(C)C)cc1
InChIInChI=1S/C13H16O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-10H,1-3H3/b9-8-
InChIKeyNCLNWJWLSUXUNN-HJWRWDBZSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethenyl 4-methoxybenzoate
CID 123217452
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
undeca-1,9-dienyl 4-methoxybenzoate
CID 54553843
formic acid;methyl 4-methoxybenzoate
CID 159779883
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate
CID 15351525
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
anisole;methyl 4-methoxybenzoate
CID 158093995

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate?
The IUPAC name of [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate (CID 135086590) is [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate.
What is the SMILES notation for [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate?
The canonical SMILES for [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate is COc1ccc(C(=O)O/C=C\C(C)C)cc1.
What is the InChIKey of [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate?
The InChIKey is NCLNWJWLSUXUNN-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-10H,1-3H3/b9-8-.
What are the key properties of [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate?
[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate has a molecular weight of 220.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methylbut-1-enyl] 4-methoxybenzoate is sourced from PubChem (CID 135086590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).