[(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

C25H40O5 — CID 163195616

IUPAC[(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C\c1ccc(O)cc1)O[C@@H](CCCCCCO)CCCCCCCCCO
InChIInChI=1S/C25H40O5/c26-20-10-6-3-1-2-4-8-12-24(13-9-5-7-11-21-27)30-25(29)19-16-22-14-17-23(28)18-15-22/h14-19,24,26-28H,1-13,20-21H2/b19-16-/t24-/m1/s1
InChIKeyYCRUHXDBZDORLV-PVFXMYQXSA-N
MW420.59 g/mol
LogP5.37
Rot. Bonds18

About [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

[(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163195616) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163195616
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C\c1ccc(O)cc1)O[C@@H](CCCCCCO)CCCCCCCCCO
InChIInChI=1S/C25H40O5/c26-20-10-6-3-1-2-4-8-12-24(13-9-5-7-11-21-27)30-25(29)19-16-22-14-17-23(28)18-15-22/h14-19,24,26-28H,1-13,20-21H2/b19-16-/t24-/m1/s1
InChIKeyYCRUHXDBZDORLV-PVFXMYQXSA-N
XLogP5.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 162919789
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
CID 161196227
[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162945043
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702

Frequently Asked Questions

What is the IUPAC name of [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163195616) is [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C\c1ccc(O)cc1)O[C@@H](CCCCCCO)CCCCCCCCCO.
What is the InChIKey of [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is YCRUHXDBZDORLV-PVFXMYQXSA-N. The full InChI is InChI=1S/C25H40O5/c26-20-10-6-3-1-2-4-8-12-24(13-9-5-7-11-21-27)30-25(29)19-16-22-14-17-23(28)18-15-22/h14-19,24,26-28H,1-13,20-21H2/b19-16-/t24-/m1/s1.
What are the key properties of [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
[(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 420.59 g/mol, XLogP of 5.37, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163195616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).