icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C31H52O5 — CID 141227838

IUPACicosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C31H52O5/c1-5-7-9-11-13-14-15-17-19-21-27(20-18-16-12-10-8-6-2)36-30(32)23-22-26-24-28(34-3)31(33)29(25-26)35-4/h22-25,27,33H,5-21H2,1-4H3/b23-22+
InChIKeyGKTIDYXEAMSTHK-GHVJWSGMSA-N
MW504.75 g/mol
LogP9.01
Rot. Bonds22

About icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 141227838) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameicosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID141227838
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Nameicosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C31H52O5/c1-5-7-9-11-13-14-15-17-19-21-27(20-18-16-12-10-8-6-2)36-30(32)23-22-26-24-28(34-3)31(33)29(25-26)35-4/h22-25,27,33H,5-21H2,1-4H3/b23-22+
InChIKeyGKTIDYXEAMSTHK-GHVJWSGMSA-N
XLogP9.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 59.01
H-Bond Donors ≤ 51
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

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
CID 172560348
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
CID 172560349
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
CID 161196227
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
CID 139291982

Frequently Asked Questions

What is the IUPAC name of icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 141227838) is icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GKTIDYXEAMSTHK-GHVJWSGMSA-N. The full InChI is InChI=1S/C31H52O5/c1-5-7-9-11-13-14-15-17-19-21-27(20-18-16-12-10-8-6-2)36-30(32)23-22-26-24-28(34-3)31(33)29(25-26)35-4/h22-25,27,33H,5-21H2,1-4H3/b23-22+.
What are the key properties of icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 504.75 g/mol, XLogP of 9.01, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 141227838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).