4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate

C14H18O4 — CID 167431322

IUPAC4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H18O4/c1-10(2)14(17)18-8-4-3-5-11-6-7-12(15)13(16)9-11/h6-7,9,15-16H,1,3-5,8H2,2H3
InChIKeyIZRPQFQEDFGCAG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.54
Rot. Bonds6

About 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate

4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate (PubChem CID 167431322) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
PubChem CID167431322
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H18O4/c1-10(2)14(17)18-8-4-3-5-11-6-7-12(15)13(16)9-11/h6-7,9,15-16H,1,3-5,8H2,2H3
InChIKeyIZRPQFQEDFGCAG-UHFFFAOYSA-N
XLogP2.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate
CID 162392811
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
CID 129175213
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
CID 175978198
CID 175978198
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate (CID 167431322) is 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate?
The InChIKey is IZRPQFQEDFGCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(2)14(17)18-8-4-3-5-11-6-7-12(15)13(16)9-11/h6-7,9,15-16H,1,3-5,8H2,2H3.
What are the key properties of 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate?
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 167431322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).