octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate

C26H46O4 — CID 139632797

IUPACoctadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
SMILESC=C(C)C(=O)O/C=C(\C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-26(28)24(4)22-30-25(27)23(2)3/h22H,2,5-21H2,1,3-4H3/b24-22+
InChIKeyZUKKHHPHAOYIKH-ZNTNEXAZSA-N
MW422.65 g/mol
LogP7.81
Rot. Bonds20

About octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate

octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate (PubChem CID 139632797) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
PubChem CID139632797
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Nameoctadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
SMILESC=C(C)C(=O)O/C=C(\C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-26(28)24(4)22-30-25(27)23(2)3/h22H,2,5-21H2,1,3-4H3/b24-22+
InChIKeyZUKKHHPHAOYIKH-ZNTNEXAZSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate
CID 174402283
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
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
[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate
CID 141027600
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
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170

Frequently Asked Questions

What is the IUPAC name of octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate?
The IUPAC name of octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate (CID 139632797) is octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate.
What is the SMILES notation for octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate?
The canonical SMILES for octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate is C=C(C)C(=O)O/C=C(\C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate?
The InChIKey is ZUKKHHPHAOYIKH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-26(28)24(4)22-30-25(27)23(2)3/h22H,2,5-21H2,1,3-4H3/b24-22+.
What are the key properties of octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate?
octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate has a molecular weight of 422.65 g/mol, XLogP of 7.81, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate is sourced from PubChem (CID 139632797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).