[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate

C18H30O4 — CID 57254478

IUPAC[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(CC)C(CCC)CCCOC(=O)C(=C)C
InChIInChI=1S/C18H30O4/c1-6-10-16(11-9-12-21-18(20)14(4)5)15(7-2)13-22-17(19)8-3/h8,15-16H,3-4,6-7,9-13H2,1-2,5H3
InChIKeyDDTDBFMDFZRDSP-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.06
Rot. Bonds12

About [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate

[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate (PubChem CID 57254478) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate
PubChem CID57254478
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(CC)C(CCC)CCCOC(=O)C(=C)C
InChIInChI=1S/C18H30O4/c1-6-10-16(11-9-12-21-18(20)14(4)5)15(7-2)13-22-17(19)8-3/h8,15-16H,3-4,6-7,9-13H2,1-2,5H3
InChIKeyDDTDBFMDFZRDSP-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.06
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

butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
[4-[3-(2-methylprop-2-enoyloxy)propyl]-5-silyloxyoctyl] 2-methylprop-2-enoate
CID 173329049
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015

Frequently Asked Questions

What is the IUPAC name of [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate (CID 57254478) is [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate is C=CC(=O)OCC(CC)C(CCC)CCCOC(=O)C(=C)C.
What is the InChIKey of [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate?
The InChIKey is DDTDBFMDFZRDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-10-16(11-9-12-21-18(20)14(4)5)15(7-2)13-22-17(19)8-3/h8,15-16H,3-4,6-7,9-13H2,1-2,5H3.
What are the key properties of [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate?
[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate has a molecular weight of 310.43 g/mol, XLogP of 4.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 57254478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).