1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate

C19H24O5 — CID 102575765

IUPAC1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate
SMILESC#CC(OC(C)=O)c1c(CCCC=C)cc(OC)c(OC)c1OC
InChIInChI=1S/C19H24O5/c1-7-9-10-11-14-12-16(21-4)18(22-5)19(23-6)17(14)15(8-2)24-13(3)20/h2,7,12,15H,1,9-11H2,3-6H3
InChIKeySEYYKDGZNCADRP-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.46
Rot. Bonds9

About 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate

1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate (PubChem CID 102575765) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate.

Molecular Properties

Compound Name1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate
PubChem CID102575765
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate
SMILESC#CC(OC(C)=O)c1c(CCCC=C)cc(OC)c(OC)c1OC
InChIInChI=1S/C19H24O5/c1-7-9-10-11-14-12-16(21-4)18(22-5)19(23-6)17(14)15(8-2)24-13(3)20/h2,7,12,15H,1,9-11H2,3-6H3
InChIKeySEYYKDGZNCADRP-UHFFFAOYSA-N
XLogP3.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid
CID 135042472
methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate
CID 135024938
2-hept-6-enyl-4,6-dimethoxybenzoic acid
CID 134858465
2,3,4-trimethoxy-6-prop-2-enylphenol
CID 44719618
1-acetyloxyhex-5-enyl acetate
CID 15000176
ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate
CID 70677276
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
CID 175430162
methyl (2S)-2-acetamido-4-(2-ethynyl-3,4,5-trimethoxyphenyl)butanoate
CID 15546786
1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate
CID 10498050
nonacosa-1,28-dien-15-yl acetate
CID 101064980
3-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 11790895

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate?
The IUPAC name of 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate (CID 102575765) is 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate.
What is the SMILES notation for 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate?
The canonical SMILES for 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate is C#CC(OC(C)=O)c1c(CCCC=C)cc(OC)c(OC)c1OC.
What is the InChIKey of 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate?
The InChIKey is SEYYKDGZNCADRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-7-9-10-11-14-12-16(21-4)18(22-5)19(23-6)17(14)15(8-2)24-13(3)20/h2,7,12,15H,1,9-11H2,3-6H3.
What are the key properties of 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate?
1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate has a molecular weight of 332.40 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate is sourced from PubChem (CID 102575765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).