[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate

C29H38O6 — CID 139826367

IUPAC[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(O)cc2O)c(OCC)c1
InChIInChI=1S/C29H38O6/c1-3-5-6-7-8-9-10-11-12-13-29(33)35-24-17-14-22(28(21-24)34-4-2)15-19-26(31)25-18-16-23(30)20-27(25)32/h14-21,30,32H,3-13H2,1-2H3
InChIKeyDLYMCXLERILLJA-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.22
Rot. Bonds16

About [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate

[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate (PubChem CID 139826367) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate.

Molecular Properties

Compound Name[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate
PubChem CID139826367
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(O)cc2O)c(OCC)c1
InChIInChI=1S/C29H38O6/c1-3-5-6-7-8-9-10-11-12-13-29(33)35-24-17-14-22(28(21-24)34-4-2)15-19-26(31)25-18-16-23(30)20-27(25)32/h14-21,30,32H,3-13H2,1-2H3
InChIKeyDLYMCXLERILLJA-UHFFFAOYSA-N
XLogP7.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826410
[3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826514
[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate
CID 139828283
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 57402432
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
CID 139828437
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
CID 139828645
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 175047565

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate?
The IUPAC name of [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate (CID 139826367) is [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate.
What is the SMILES notation for [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate?
The canonical SMILES for [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(O)cc2O)c(OCC)c1.
What is the InChIKey of [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate?
The InChIKey is DLYMCXLERILLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6/c1-3-5-6-7-8-9-10-11-12-13-29(33)35-24-17-14-22(28(21-24)34-4-2)15-19-26(31)25-18-16-23(30)20-27(25)32/h14-21,30,32H,3-13H2,1-2H3.
What are the key properties of [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate?
[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate has a molecular weight of 482.62 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate is sourced from PubChem (CID 139826367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).