[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate

C29H38O7 — CID 139828283

IUPAC[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(O)cc2O)c(OC(C)=O)c1
InChIInChI=1S/C29H38O7/c1-3-4-5-6-7-8-9-10-11-12-29(34)36-24-16-17-25(28(20-24)35-21(2)30)26(32)18-14-22-13-15-23(31)19-27(22)33/h13-20,26,31-33H,3-12H2,1-2H3
InChIKeyHZEKPSYVYOIQSU-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.60
Rot. Bonds15

About [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate

[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate (PubChem CID 139828283) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate.

Molecular Properties

Compound Name[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate
PubChem CID139828283
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(O)cc2O)c(OC(C)=O)c1
InChIInChI=1S/C29H38O7/c1-3-4-5-6-7-8-9-10-11-12-29(34)36-24-16-17-25(28(20-24)35-21(2)30)26(32)18-14-22-13-15-23(31)19-27(22)33/h13-20,26,31-33H,3-12H2,1-2H3
InChIKeyHZEKPSYVYOIQSU-UHFFFAOYSA-N
XLogP6.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate
CID 139828424
[2-[3-(2,4-dimethoxyphenyl)-1-hydroxyprop-2-enyl]-5-methoxyphenyl] dodecanoate
CID 139828632
[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
CID 139828437
[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
CID 139828645
[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate
CID 139826367
[4-[3-(2-acetyloxy-4-hydroxyphenyl)-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] acetate
CID 139828158
[4-[3-(2,4-diethoxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] acetate
CID 139828284
4-[3-hydroxy-3-(2-methoxy-4-phenylmethoxyphenyl)prop-1-enyl]benzene-1,3-diol
CID 139828129
[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826410
(3,4-dimethylphenyl) octanoate
CID 91711444
4-[3-hydroxy-3-(4-hydroxy-2-phenylmethoxyphenyl)prop-1-enyl]benzene-1,3-diol
CID 139828595
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate?
The IUPAC name of [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate (CID 139828283) is [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate.
What is the SMILES notation for [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate?
The canonical SMILES for [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(O)cc2O)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate?
The InChIKey is HZEKPSYVYOIQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O7/c1-3-4-5-6-7-8-9-10-11-12-29(34)36-24-16-17-25(28(20-24)35-21(2)30)26(32)18-14-22-13-15-23(31)19-27(22)33/h13-20,26,31-33H,3-12H2,1-2H3.
What are the key properties of [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate?
[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate has a molecular weight of 498.62 g/mol, XLogP of 6.60, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate is sourced from PubChem (CID 139828283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).