decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C19H28O4 — CID 71391747

IUPACdecyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-14-23-19(22)13-11-16-10-12-17(20)18(21)15-16/h10-13,15,20-21H,2-9,14H2,1H3
InChIKeyINKXBBFEJTVQBM-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.79
Rot. Bonds11

About decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 71391747) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namedecyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID71391747
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namedecyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-14-23-19(22)13-11-16-10-12-17(20)18(21)15-16/h10-13,15,20-21H,2-9,14H2,1H3
InChIKeyINKXBBFEJTVQBM-UHFFFAOYSA-N
XLogP4.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.79
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

hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763

Frequently Asked Questions

What is the IUPAC name of decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 71391747) is decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is INKXBBFEJTVQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-14-23-19(22)13-11-16-10-12-17(20)18(21)15-16/h10-13,15,20-21H,2-9,14H2,1H3.
What are the key properties of decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 71391747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).