docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate

C102H196O8 — CID 161245650

IUPACdocosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H52O2.C26H50O2.C25H48O2.C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(28)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26(27)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24(25)4-2/h4H,2-3,5-26H2,1H3;4H,2-3,5-25H2,1H3;4H,2-3,5-24H2,1H3;4H,2-3,5-23H2,1H3
InChIKeyVAPGPUKGBPSHBZ-UHFFFAOYSA-N
MW1550.68 g/mol
LogP34.93
Rot. Bonds90

About docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate

docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate (PubChem CID 161245650) has the molecular formula C102H196O8 and a molecular weight of 1550.68 g/mol. Its IUPAC name is docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate.

Molecular Properties

Compound Namedocosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
PubChem CID161245650
Molecular FormulaC102H196O8
Molecular Weight1550.68 g/mol
Exact Mass1549.49
IUPAC Namedocosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H52O2.C26H50O2.C25H48O2.C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(28)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26(27)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24(25)4-2/h4H,2-3,5-26H2,1H3;4H,2-3,5-25H2,1H3;4H,2-3,5-24H2,1H3;4H,2-3,5-23H2,1H3
InChIKeyVAPGPUKGBPSHBZ-UHFFFAOYSA-N
XLogP34.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds90
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001550.68
LogP ≤ 534.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
5-hexoxypentyl prop-2-enoate
CID 141336215
chloroethene;octyl prop-2-enoate
CID 87386135
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837

Frequently Asked Questions

What is the IUPAC name of docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate?
The IUPAC name of docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate (CID 161245650) is docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate.
What is the SMILES notation for docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate?
The canonical SMILES for docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate?
The InChIKey is VAPGPUKGBPSHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2.C26H50O2.C25H48O2.C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(28)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26(27)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24(25)4-2/h4H,2-3,5-26H2,1H3;4H,2-3,5-25H2,1H3;4H,2-3,5-24H2,1H3;4H,2-3,5-23H2,1H3.
What are the key properties of docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate?
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate has a molecular weight of 1550.68 g/mol, XLogP of 34.93, 90 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate is sourced from PubChem (CID 161245650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).