methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate

C15H18O5 — CID 162977532

IUPACmethyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate
SMILESCC=CCCC(=O)c1cc(C(=O)OC)c(OC)cc1O
InChIInChI=1S/C15H18O5/c1-4-5-6-7-12(16)10-8-11(15(18)20-3)14(19-2)9-13(10)17/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyTYNWXXSKCMXGSO-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.73
Rot. Bonds6

About methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate

methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate (PubChem CID 162977532) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate
PubChem CID162977532
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate
SMILESCC=CCCC(=O)c1cc(C(=O)OC)c(OC)cc1O
InChIInChI=1S/C15H18O5/c1-4-5-6-7-12(16)10-8-11(15(18)20-3)14(19-2)9-13(10)17/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyTYNWXXSKCMXGSO-UHFFFAOYSA-N
XLogP2.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one
CID 11507074
methyl 4-hydroxy-5-(2-hydroxyethyl)-2-methoxybenzoate
CID 117325036
methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
CID 58236464
methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
CID 59878705
4-chloro-2-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 113236443
methyl 4-hydroxy-2-methyl-5-propanoylbenzoate
CID 13315616
methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate
CID 117383572
methyl 5-(1-aminocyclopentyl)-4-hydroxy-2-methoxybenzoate
CID 117417003
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
methyl 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methoxybenzoate
CID 117428591
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
CID 170798773

Frequently Asked Questions

What is the IUPAC name of methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate?
The IUPAC name of methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate (CID 162977532) is methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate.
What is the SMILES notation for methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate?
The canonical SMILES for methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate is CC=CCCC(=O)c1cc(C(=O)OC)c(OC)cc1O.
What is the InChIKey of methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate?
The InChIKey is TYNWXXSKCMXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-5-6-7-12(16)10-8-11(15(18)20-3)14(19-2)9-13(10)17/h4-5,8-9,17H,6-7H2,1-3H3.
What are the key properties of methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate?
methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate has a molecular weight of 278.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate is sourced from PubChem (CID 162977532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).