hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate

C35H60O3 — CID 516554

IUPAChexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-35(37)31-28-33-26-29-34(36)30-27-33/h26-31,36H,2-25,32H2,1H3
InChIKeySZCAUZSZQPVKQY-UHFFFAOYSA-N
MW528.86 g/mol
LogP11.33
Rot. Bonds27

About hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate

hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 516554) has the molecular formula C35H60O3 and a molecular weight of 528.86 g/mol. Its IUPAC name is hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namehexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID516554
Molecular FormulaC35H60O3
Molecular Weight528.86 g/mol
Exact Mass528.45
IUPAC Namehexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-35(37)31-28-33-26-29-34(36)30-27-33/h26-31,36H,2-25,32H2,1H3
InChIKeySZCAUZSZQPVKQY-UHFFFAOYSA-N
XLogP11.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 130431542
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 154199339
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080

Frequently Asked Questions

What is the IUPAC name of hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 516554) is hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is SZCAUZSZQPVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-35(37)31-28-33-26-29-34(36)30-27-33/h26-31,36H,2-25,32H2,1H3.
What are the key properties of hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate?
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 528.86 g/mol, XLogP of 11.33, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 516554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).