3-methylhexadecyl 2-methylprop-2-enoate

C21H40O2 — CID 140601644

IUPAC3-methylhexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C)CCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(4)17-18-23-21(22)19(2)3/h20H,2,5-18H2,1,3-4H3
InChIKeyWDNVGERFGOTUMM-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds16

About 3-methylhexadecyl 2-methylprop-2-enoate

3-methylhexadecyl 2-methylprop-2-enoate (PubChem CID 140601644) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-methylhexadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-methylhexadecyl 2-methylprop-2-enoate
PubChem CID140601644
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name3-methylhexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C)CCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(4)17-18-23-21(22)19(2)3/h20H,2,5-18H2,1,3-4H3
InChIKeyWDNVGERFGOTUMM-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
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
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of 3-methylhexadecyl 2-methylprop-2-enoate?
The IUPAC name of 3-methylhexadecyl 2-methylprop-2-enoate (CID 140601644) is 3-methylhexadecyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-methylhexadecyl 2-methylprop-2-enoate?
The canonical SMILES for 3-methylhexadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(C)CCCCCCCCCCCCC.
What is the InChIKey of 3-methylhexadecyl 2-methylprop-2-enoate?
The InChIKey is WDNVGERFGOTUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(4)17-18-23-21(22)19(2)3/h20H,2,5-18H2,1,3-4H3.
What are the key properties of 3-methylhexadecyl 2-methylprop-2-enoate?
3-methylhexadecyl 2-methylprop-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 140601644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).