hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate

C24H43O4- — CID 19816604

IUPAChexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC.C=C(C)C(=O)[O-]
InChIInChI=1S/C20H38O2.C4H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3;1-3(2)4(5)6/h2,4-18H2,1,3H3;1H2,2H3,(H,5,6)/p-1
InChIKeyJVWYAVMRKSBOGJ-UHFFFAOYSA-M
MW395.60 g/mol
LogP5.90
Rot. Bonds17

About hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate

hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate (PubChem CID 19816604) has the molecular formula C24H43O4- and a molecular weight of 395.60 g/mol. Its IUPAC name is hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate.

Molecular Properties

Compound Namehexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate
PubChem CID19816604
Molecular FormulaC24H43O4-
Molecular Weight395.60 g/mol
Exact Mass395.32
IUPAC Namehexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC.C=C(C)C(=O)[O-]
InChIInChI=1S/C20H38O2.C4H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3;1-3(2)4(5)6/h2,4-18H2,1,3H3;1H2,2H3,(H,5,6)/p-1
InChIKeyJVWYAVMRKSBOGJ-UHFFFAOYSA-M
XLogP5.90
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.60
LogP ≤ 55.90
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

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
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

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
The IUPAC name of hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate (CID 19816604) is hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate.
What is the SMILES notation for hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
The canonical SMILES for hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCC.C=C(C)C(=O)[O-].
What is the InChIKey of hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
The InChIKey is JVWYAVMRKSBOGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O2.C4H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3;1-3(2)4(5)6/h2,4-18H2,1,3H3;1H2,2H3,(H,5,6)/p-1.
What are the key properties of hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate has a molecular weight of 395.60 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate is sourced from PubChem (CID 19816604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).