octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

C48H82O4 — CID 54159184

IUPACoctadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C48H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-47(49)41-39-45-35-37-46(38-36-45)40-42-48(50)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3
InChIKeyONFPTLROZLWBHC-UHFFFAOYSA-N
MW723.18 g/mol
LogP15.32
Rot. Bonds38

About octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (PubChem CID 54159184) has the molecular formula C48H82O4 and a molecular weight of 723.18 g/mol. Its IUPAC name is octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
PubChem CID54159184
Molecular FormulaC48H82O4
Molecular Weight723.18 g/mol
Exact Mass722.62
IUPAC Nameoctadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C48H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-47(49)41-39-45-35-37-46(38-36-45)40-42-48(50)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3
InChIKeyONFPTLROZLWBHC-UHFFFAOYSA-N
XLogP15.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
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
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The IUPAC name of octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (CID 54159184) is octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The canonical SMILES for octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The InChIKey is ONFPTLROZLWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-47(49)41-39-45-35-37-46(38-36-45)40-42-48(50)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3.
What are the key properties of octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate has a molecular weight of 723.18 g/mol, XLogP of 15.32, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 54159184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).