3-butylhexadecyl 2-methylprop-2-enoate

C24H46O2 — CID 140601631

IUPAC3-butylhexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCC)CCCCCCCCCCCCC
InChIInChI=1S/C24H46O2/c1-5-7-9-10-11-12-13-14-15-16-17-19-23(18-8-6-2)20-21-26-24(25)22(3)4/h23H,3,5-21H2,1-2,4H3
InChIKeyXGGVSPOXOQFRBR-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.00
Rot. Bonds19

About 3-butylhexadecyl 2-methylprop-2-enoate

3-butylhexadecyl 2-methylprop-2-enoate (PubChem CID 140601631) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 3-butylhexadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-butylhexadecyl 2-methylprop-2-enoate
PubChem CID140601631
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name3-butylhexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCC)CCCCCCCCCCCCC
InChIInChI=1S/C24H46O2/c1-5-7-9-10-11-12-13-14-15-16-17-19-23(18-8-6-2)20-21-26-24(25)22(3)4/h23H,3,5-21H2,1-2,4H3
InChIKeyXGGVSPOXOQFRBR-UHFFFAOYSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.00
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

8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 88557416
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

Frequently Asked Questions

What is the IUPAC name of 3-butylhexadecyl 2-methylprop-2-enoate?
The IUPAC name of 3-butylhexadecyl 2-methylprop-2-enoate (CID 140601631) is 3-butylhexadecyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-butylhexadecyl 2-methylprop-2-enoate?
The canonical SMILES for 3-butylhexadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCCC)CCCCCCCCCCCCC.
What is the InChIKey of 3-butylhexadecyl 2-methylprop-2-enoate?
The InChIKey is XGGVSPOXOQFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-5-7-9-10-11-12-13-14-15-16-17-19-23(18-8-6-2)20-21-26-24(25)22(3)4/h23H,3,5-21H2,1-2,4H3.
What are the key properties of 3-butylhexadecyl 2-methylprop-2-enoate?
3-butylhexadecyl 2-methylprop-2-enoate has a molecular weight of 366.63 g/mol, XLogP of 8.00, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylhexadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 140601631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).