dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide

C47H92N2O5 — CID 173412011

IUPACdodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)NCCC.C=C(C)C(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC=C(C)C(=O)O.CNC
InChIInChI=1S/C22H42O2.C16H30O2.C7H13NO.C2H7N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4-5-8-7(9)6(2)3;1-3-2/h20H,3-19H2,1-2H3,(H,23,24);2,4-14H2,1,3H3;2,4-5H2,1,3H3,(H,8,9);3H,1-2H3
InChIKeyBPGZFXGZDSAZFM-UHFFFAOYSA-N
MW765.26 g/mol
LogP13.62
Rot. Bonds33

About dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide

dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide (PubChem CID 173412011) has the molecular formula C47H92N2O5 and a molecular weight of 765.26 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide.

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide
PubChem CID173412011
Molecular FormulaC47H92N2O5
Molecular Weight765.26 g/mol
Exact Mass764.70
IUPAC Namedodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)NCCC.C=C(C)C(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC=C(C)C(=O)O.CNC
InChIInChI=1S/C22H42O2.C16H30O2.C7H13NO.C2H7N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4-5-8-7(9)6(2)3;1-3-2/h20H,3-19H2,1-2H3,(H,23,24);2,4-14H2,1,3H3;2,4-5H2,1,3H3,(H,8,9);3H,1-2H3
InChIKeyBPGZFXGZDSAZFM-UHFFFAOYSA-N
XLogP13.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 513.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide with MolForge

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Related Compounds

heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
heptyl 2-methylhexadec-2-enoate
CID 174820936
nonyl 2-methylnon-2-enoate
CID 175301846
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
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

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide?
The IUPAC name of dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide (CID 173412011) is dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide.
What is the SMILES notation for dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide?
The canonical SMILES for dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide is C=C(C)C(=O)NCCC.C=C(C)C(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC=C(C)C(=O)O.CNC.
What is the InChIKey of dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide?
The InChIKey is BPGZFXGZDSAZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C16H30O2.C7H13NO.C2H7N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4-5-8-7(9)6(2)3;1-3-2/h20H,3-19H2,1-2H3,(H,23,24);2,4-14H2,1,3H3;2,4-5H2,1,3H3,(H,8,9);3H,1-2H3.
What are the key properties of dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide?
dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide has a molecular weight of 765.26 g/mol, XLogP of 13.62, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate;2-methylhenicos-2-enoic acid;N-methylmethanamine;2-methyl-N-propylprop-2-enamide is sourced from PubChem (CID 173412011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).