[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate

C29H46O6 — CID 172560349

IUPAC[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
SMILESCOc1cc(/C=C/C(=O)OC(=O)CCCCCCCCCCCCCCC(C)C)cc(OC)c1O
InChIInChI=1S/C29H46O6/c1-23(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-27(30)35-28(31)20-19-24-21-25(33-3)29(32)26(22-24)34-4/h19-23,32H,5-18H2,1-4H3/b20-19+
InChIKeyDEGHSAHHOLIFLX-FMQUCBEESA-N
MW490.68 g/mol
LogP7.61
Rot. Bonds19

About [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate (PubChem CID 172560349) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
PubChem CID172560349
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
SMILESCOc1cc(/C=C/C(=O)OC(=O)CCCCCCCCCCCCCCC(C)C)cc(OC)c1O
InChIInChI=1S/C29H46O6/c1-23(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-27(30)35-28(31)20-19-24-21-25(33-3)29(32)26(22-24)34-4/h19-23,32H,5-18H2,1-4H3/b20-19+
InChIKeyDEGHSAHHOLIFLX-FMQUCBEESA-N
XLogP7.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
CID 172560348
bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
CID 141424017
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 175117816
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
CID 171476606
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304
dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
CID 139291982
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium
CID 176756027

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate?
The IUPAC name of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate (CID 172560349) is [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate.
What is the SMILES notation for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate?
The canonical SMILES for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate is COc1cc(/C=C/C(=O)OC(=O)CCCCCCCCCCCCCCC(C)C)cc(OC)c1O.
What is the InChIKey of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate?
The InChIKey is DEGHSAHHOLIFLX-FMQUCBEESA-N. The full InChI is InChI=1S/C29H46O6/c1-23(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-27(30)35-28(31)20-19-24-21-25(33-3)29(32)26(22-24)34-4/h19-23,32H,5-18H2,1-4H3/b20-19+.
What are the key properties of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate?
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate has a molecular weight of 490.68 g/mol, XLogP of 7.61, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate is sourced from PubChem (CID 172560349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).