2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate

C24H42O4 — CID 175232139

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)=CCCCCCCCCCCCCCC
InChIInChI=1S/C24H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(4)24(26)28-20-19-27-23(25)21(2)3/h18H,2,5-17,19-20H2,1,3-4H3
InChIKeyOOOTWWCJUULIBM-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.69
Rot. Bonds18

About 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate

2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate (PubChem CID 175232139) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
PubChem CID175232139
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)=CCCCCCCCCCCCCCC
InChIInChI=1S/C24H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(4)24(26)28-20-19-27-23(25)21(2)3/h18H,2,5-17,19-20H2,1,3-4H3
InChIKeyOOOTWWCJUULIBM-UHFFFAOYSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.69
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

octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylhexadec-2-enoate
CID 174820936
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
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
2-phosphonooxyethyl 2-methylpentadec-2-enoate
CID 57154863
propyl (E)-2-methylhept-2-enoate
CID 13122849

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate (CID 175232139) is 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate is C=C(C)C(=O)OCCOC(=O)C(C)=CCCCCCCCCCCCCCC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate?
The InChIKey is OOOTWWCJUULIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(4)24(26)28-20-19-27-23(25)21(2)3/h18H,2,5-17,19-20H2,1,3-4H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate has a molecular weight of 394.60 g/mol, XLogP of 6.69, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate is sourced from PubChem (CID 175232139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).