octatetracontyl 2-methylprop-2-enoate

C52H102O2 — CID 141233444

IUPACoctatetracontyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-54-52(53)51(2)3/h2,4-50H2,1,3H3
InChIKeyUARDPPPLTFCVTQ-UHFFFAOYSA-N
MW759.39 g/mol
LogP19.07
Rot. Bonds48

About octatetracontyl 2-methylprop-2-enoate

octatetracontyl 2-methylprop-2-enoate (PubChem CID 141233444) has the molecular formula C52H102O2 and a molecular weight of 759.39 g/mol. Its IUPAC name is octatetracontyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoctatetracontyl 2-methylprop-2-enoate
PubChem CID141233444
Molecular FormulaC52H102O2
Molecular Weight759.39 g/mol
Exact Mass758.79
IUPAC Nameoctatetracontyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-54-52(53)51(2)3/h2,4-50H2,1,3H3
InChIKeyUARDPPPLTFCVTQ-UHFFFAOYSA-N
XLogP19.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.39
LogP ≤ 519.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190

Frequently Asked Questions

What is the IUPAC name of octatetracontyl 2-methylprop-2-enoate?
The IUPAC name of octatetracontyl 2-methylprop-2-enoate (CID 141233444) is octatetracontyl 2-methylprop-2-enoate.
What is the SMILES notation for octatetracontyl 2-methylprop-2-enoate?
The canonical SMILES for octatetracontyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octatetracontyl 2-methylprop-2-enoate?
The InChIKey is UARDPPPLTFCVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-54-52(53)51(2)3/h2,4-50H2,1,3H3.
What are the key properties of octatetracontyl 2-methylprop-2-enoate?
octatetracontyl 2-methylprop-2-enoate has a molecular weight of 759.39 g/mol, XLogP of 19.07, 48 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octatetracontyl 2-methylprop-2-enoate is sourced from PubChem (CID 141233444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).