12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid

C21H30O6 — CID 90816763

IUPAC12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H30O6/c22-18-13-11-17(16-19(18)23)12-14-21(26)27-15-9-7-5-3-1-2-4-6-8-10-20(24)25/h11-14,16,22-23H,1-10,15H2,(H,24,25)
InChIKeyXEURKDHCDUEKTP-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.64
Rot. Bonds14

About 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid

12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid (PubChem CID 90816763) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid.

Molecular Properties

Compound Name12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
PubChem CID90816763
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H30O6/c22-18-13-11-17(16-19(18)23)12-14-21(26)27-15-9-7-5-3-1-2-4-6-8-10-20(24)25/h11-14,16,22-23H,1-10,15H2,(H,24,25)
InChIKeyXEURKDHCDUEKTP-UHFFFAOYSA-N
XLogP4.64
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
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
6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid
CID 91367976
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 85130638
[(2R)-2,3-dihydroxypropyl] 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 163072863
7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371426
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021

Frequently Asked Questions

What is the IUPAC name of 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid?
The IUPAC name of 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid (CID 90816763) is 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid.
What is the SMILES notation for 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid?
The canonical SMILES for 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid is O=C(O)CCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid?
The InChIKey is XEURKDHCDUEKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c22-18-13-11-17(16-19(18)23)12-14-21(26)27-15-9-7-5-3-1-2-4-6-8-10-20(24)25/h11-14,16,22-23H,1-10,15H2,(H,24,25).
What are the key properties of 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid?
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.64, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid is sourced from PubChem (CID 90816763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).