dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate

C33H47NO4 — CID 67906893

IUPACdodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
SMILESC=C(CC=Cc1ccccc1)C(=O)OCCCCCCCCCCCC.C=C[n+]1ccccc1.CC(=O)[O-]
InChIInChI=1S/C24H36O2.C7H8N.C2H4O2/c1-3-4-5-6-7-8-9-10-11-15-21-26-24(25)22(2)17-16-20-23-18-13-12-14-19-23;1-2-8-6-4-3-5-7-8;1-2(3)4/h12-14,16,18-20H,2-11,15,17,21H2,1H3;2-7H,1H2;1H3,(H,3,4)/q;+1;/p-1
InChIKeyTYNDFJFQNNJQIU-UHFFFAOYSA-M
MW521.74 g/mol
LogP6.94
Rot. Bonds16

About dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate

dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate (PubChem CID 67906893) has the molecular formula C33H47NO4 and a molecular weight of 521.74 g/mol. Its IUPAC name is dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate.

Molecular Properties

Compound Namedodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
PubChem CID67906893
Molecular FormulaC33H47NO4
Molecular Weight521.74 g/mol
Exact Mass521.35
IUPAC Namedodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
SMILESC=C(CC=Cc1ccccc1)C(=O)OCCCCCCCCCCCC.C=C[n+]1ccccc1.CC(=O)[O-]
InChIInChI=1S/C24H36O2.C7H8N.C2H4O2/c1-3-4-5-6-7-8-9-10-11-15-21-26-24(25)22(2)17-16-20-23-18-13-12-14-19-23;1-2-8-6-4-3-5-7-8;1-2(3)4/h12-14,16,18-20H,2-11,15,17,21H2,1H3;2-7H,1H2;1H3,(H,3,4)/q;+1;/p-1
InChIKeyTYNDFJFQNNJQIU-UHFFFAOYSA-M
XLogP6.94
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 56.94
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
CID 69023467
hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87766071
butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
CID 88730079
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
butyl 4-phenylbut-3-enoate
CID 575894
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
(E)-2-methylidene-5-phenylpent-4-enoate
CID 22242504

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate?
The IUPAC name of dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate (CID 67906893) is dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate.
What is the SMILES notation for dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate?
The canonical SMILES for dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate is C=C(CC=Cc1ccccc1)C(=O)OCCCCCCCCCCCC.C=C[n+]1ccccc1.CC(=O)[O-].
What is the InChIKey of dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate?
The InChIKey is TYNDFJFQNNJQIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O2.C7H8N.C2H4O2/c1-3-4-5-6-7-8-9-10-11-15-21-26-24(25)22(2)17-16-20-23-18-13-12-14-19-23;1-2-8-6-4-3-5-7-8;1-2(3)4/h12-14,16,18-20H,2-11,15,17,21H2,1H3;2-7H,1H2;1H3,(H,3,4)/q;+1;/p-1.
What are the key properties of dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate?
dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate has a molecular weight of 521.74 g/mol, XLogP of 6.94, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate is sourced from PubChem (CID 67906893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).