methyl 4-[(Z)-3-methylbut-1-enyl]benzoate

C13H16O2 — CID 11321666

IUPACmethyl 4-[(Z)-3-methylbut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C\C(C)C)cc1
InChIInChI=1S/C13H16O2/c1-10(2)4-5-11-6-8-12(9-7-11)13(14)15-3/h4-10H,1-3H3/b5-4-
InChIKeyADHCYMVWQLACHT-PLNGDYQASA-N
MW204.27 g/mol
LogP3.14
Rot. Bonds3

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

methyl 4-[(Z)-3-methylbut-1-enyl]benzoate (PubChem CID 11321666) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 4-[(Z)-3-methylbut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-methylbut-1-enyl]benzoate
PubChem CID11321666
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 4-[(Z)-3-methylbut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C\C(C)C)cc1
InChIInChI=1S/C13H16O2/c1-10(2)4-5-11-6-8-12(9-7-11)13(14)15-3/h4-10H,1-3H3/b5-4-
InChIKeyADHCYMVWQLACHT-PLNGDYQASA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
4-[(E)-3-methylbut-1-enyl]-N-propan-2-ylbenzamide
CID 59811427
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-but-1-enylbenzoate
CID 69135322
N-tert-butyl-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811412
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-methylbut-1-enyl]benzoate?
The IUPAC name of methyl 4-[(Z)-3-methylbut-1-enyl]benzoate (CID 11321666) is methyl 4-[(Z)-3-methylbut-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-3-methylbut-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-3-methylbut-1-enyl]benzoate is COC(=O)c1ccc(/C=C\C(C)C)cc1.
What is the InChIKey of methyl 4-[(Z)-3-methylbut-1-enyl]benzoate?
The InChIKey is ADHCYMVWQLACHT-PLNGDYQASA-N. The full InChI is InChI=1S/C13H16O2/c1-10(2)4-5-11-6-8-12(9-7-11)13(14)15-3/h4-10H,1-3H3/b5-4-.
What are the key properties of methyl 4-[(Z)-3-methylbut-1-enyl]benzoate?
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate has a molecular weight of 204.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-methylbut-1-enyl]benzoate is sourced from PubChem (CID 11321666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).