[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate

C34H48O5 — CID 68910734

IUPAC[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C=Cc2cc(O)cc(OC(=O)CCCCCCCCC)c2)cc1
InChIInChI=1S/C34H48O5/c1-3-5-7-9-11-13-15-17-33(36)38-31-23-21-28(22-24-31)19-20-29-25-30(35)27-32(26-29)39-34(37)18-16-14-12-10-8-6-4-2/h19-27,35H,3-18H2,1-2H3
InChIKeyYIAZYHZGSUNGMQ-UHFFFAOYSA-N
MW536.75 g/mol
LogP9.65
Rot. Bonds20

About [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate

[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate (PubChem CID 68910734) has the molecular formula C34H48O5 and a molecular weight of 536.75 g/mol. Its IUPAC name is [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
PubChem CID68910734
Molecular FormulaC34H48O5
Molecular Weight536.75 g/mol
Exact Mass536.35
IUPAC Name[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C=Cc2cc(O)cc(OC(=O)CCCCCCCCC)c2)cc1
InChIInChI=1S/C34H48O5/c1-3-5-7-9-11-13-15-17-33(36)38-31-23-21-28(22-24-31)19-20-29-25-30(35)27-32(26-29)39-34(37)18-16-14-12-10-8-6-4-2/h19-27,35H,3-18H2,1-2H3
InChIKeyYIAZYHZGSUNGMQ-UHFFFAOYSA-N
XLogP9.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid
CID 175007631
(4-formylphenyl) hexanoate
CID 3084911
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] docosa-4,7,10,13,16,19-hexaenoate
CID 123762304

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate?
The IUPAC name of [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate (CID 68910734) is [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate.
What is the SMILES notation for [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate?
The canonical SMILES for [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(C=Cc2cc(O)cc(OC(=O)CCCCCCCCC)c2)cc1.
What is the InChIKey of [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate?
The InChIKey is YIAZYHZGSUNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O5/c1-3-5-7-9-11-13-15-17-33(36)38-31-23-21-28(22-24-31)19-20-29-25-30(35)27-32(26-29)39-34(37)18-16-14-12-10-8-6-4-2/h19-27,35H,3-18H2,1-2H3.
What are the key properties of [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate?
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate has a molecular weight of 536.75 g/mol, XLogP of 9.65, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate is sourced from PubChem (CID 68910734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).