octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate

C28H50O4 — CID 57086036

IUPACoctadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
SMILESC=C(C)C(=O)OCCC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-28(30)26(4)22-21-24-31-27(29)25(2)3/h22H,2,5-21,23-24H2,1,3-4H3
InChIKeyAIQMTUDPHLLWDW-UHFFFAOYSA-N
MW450.70 g/mol
LogP8.25
Rot. Bonds22

About octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate

octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate (PubChem CID 57086036) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate.

Molecular Properties

Compound Nameoctadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
PubChem CID57086036
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Nameoctadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
SMILESC=C(C)C(=O)OCCC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-28(30)26(4)22-21-24-31-27(29)25(2)3/h22H,2,5-21,23-24H2,1,3-4H3
InChIKeyAIQMTUDPHLLWDW-UHFFFAOYSA-N
XLogP8.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.25
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

2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
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
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate?
The IUPAC name of octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate (CID 57086036) is octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate.
What is the SMILES notation for octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate?
The canonical SMILES for octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate is C=C(C)C(=O)OCCC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate?
The InChIKey is AIQMTUDPHLLWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-28(30)26(4)22-21-24-31-27(29)25(2)3/h22H,2,5-21,23-24H2,1,3-4H3.
What are the key properties of octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate?
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate has a molecular weight of 450.70 g/mol, XLogP of 8.25, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate is sourced from PubChem (CID 57086036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).