dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid

C26H40O4 — CID 174889777

IUPACdodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCCC.O=C(O)CC=Cc1ccccc1
InChIInChI=1S/C16H30O2.C10H10O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;11-10(12)8-4-7-9-5-2-1-3-6-9/h2,4-14H2,1,3H3;1-7H,8H2,(H,11,12)
InChIKeyFBQPSZYRZRIUGA-UHFFFAOYSA-N
MW416.60 g/mol
LogP7.20
Rot. Bonds15

About dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid

dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid (PubChem CID 174889777) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid.

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
PubChem CID174889777
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Namedodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCCC.O=C(O)CC=Cc1ccccc1
InChIInChI=1S/C16H30O2.C10H10O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;11-10(12)8-4-7-9-5-2-1-3-6-9/h2,4-14H2,1,3H3;1-7H,8H2,(H,11,12)
InChIKeyFBQPSZYRZRIUGA-UHFFFAOYSA-N
XLogP7.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
CID 67906893
hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87766071
1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
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
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
butyl 4-phenylbut-3-enoate
CID 575894

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
The IUPAC name of dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid (CID 174889777) is dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid.
What is the SMILES notation for dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
The canonical SMILES for dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid is C=C(C)C(=O)OCCCCCCCCCCCC.O=C(O)CC=Cc1ccccc1.
What is the InChIKey of dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
The InChIKey is FBQPSZYRZRIUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C10H10O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;11-10(12)8-4-7-9-5-2-1-3-6-9/h2,4-14H2,1,3H3;1-7H,8H2,(H,11,12).
What are the key properties of dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid has a molecular weight of 416.60 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid is sourced from PubChem (CID 174889777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).