methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate

C14H14O3 — CID 170047345

IUPACmethyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate
SMILESC=C/C=C\c1cc(C(=O)OC)cc(O)c1C=C
InChIInChI=1S/C14H14O3/c1-4-6-7-10-8-11(14(16)17-3)9-13(15)12(10)5-2/h4-9,15H,1-2H2,3H3/b7-6-
InChIKeyRYIKUSZMNDXKNX-SREVYHEPSA-N
MW230.26 g/mol
LogP3.02
Rot. Bonds4

About methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate

methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate (PubChem CID 170047345) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate
PubChem CID170047345
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate
SMILESC=C/C=C\c1cc(C(=O)OC)cc(O)c1C=C
InChIInChI=1S/C14H14O3/c1-4-6-7-10-8-11(14(16)17-3)9-13(15)12(10)5-2/h4-9,15H,1-2H2,3H3/b7-6-
InChIKeyRYIKUSZMNDXKNX-SREVYHEPSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
methyl 3-ethenyl-5-ethylbenzoate
CID 118269406
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 2-chloro-6-ethenylpyridine-4-carboxylate
CID 86081346
methyl 3,4-dihydroxy-5-(propylamino)benzoate
CID 141277763
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
dimethyl 5-ethenoxybenzene-1,3-dicarboxylate
CID 130409792
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate?
The IUPAC name of methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate (CID 170047345) is methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate?
The canonical SMILES for methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate is C=C/C=C\c1cc(C(=O)OC)cc(O)c1C=C.
What is the InChIKey of methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate?
The InChIKey is RYIKUSZMNDXKNX-SREVYHEPSA-N. The full InChI is InChI=1S/C14H14O3/c1-4-6-7-10-8-11(14(16)17-3)9-13(15)12(10)5-2/h4-9,15H,1-2H2,3H3/b7-6-.
What are the key properties of methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate?
methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate has a molecular weight of 230.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5-hydroxybenzoate is sourced from PubChem (CID 170047345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).