butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide

C28H45NO3 — CID 158903845

IUPACbutan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide
SMILESC=CC(=O)NCCCCCCCCCCCC.CCC(C)OC(=O)/C=C\c1ccccc1
InChIInChI=1S/C15H29NO.C13H16O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)4-2;1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4H,2-3,5-14H2,1H3,(H,16,17);4-11H,3H2,1-2H3/b;10-9-
InChIKeyJFUBRJVMZZMUQT-SVMKZPJVSA-N
MW443.67 g/mol
LogP7.25
Rot. Bonds16

About butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide

butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide (PubChem CID 158903845) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide.

Molecular Properties

Compound Namebutan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide
PubChem CID158903845
Molecular FormulaC28H45NO3
Molecular Weight443.67 g/mol
Exact Mass443.34
IUPAC Namebutan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide
SMILESC=CC(=O)NCCCCCCCCCCCC.CCC(C)OC(=O)/C=C\c1ccccc1
InChIInChI=1S/C15H29NO.C13H16O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)4-2;1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4H,2-3,5-14H2,1H3,(H,16,17);4-11H,3H2,1-2H3/b;10-9-
InChIKeyJFUBRJVMZZMUQT-SVMKZPJVSA-N
XLogP7.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 57.25
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

2-(prop-2-enoylamino)ethyl 3-phenylprop-2-enoate
CID 172634996
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-heptadecylprop-2-enamide
CID 20727742
(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 74223433
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
(2E,6Z)-N-decyl-7-phenylhepta-2,6-dienamide
CID 70372352
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide?
The IUPAC name of butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide (CID 158903845) is butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide.
What is the SMILES notation for butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide?
The canonical SMILES for butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide is C=CC(=O)NCCCCCCCCCCCC.CCC(C)OC(=O)/C=C\c1ccccc1.
What is the InChIKey of butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide?
The InChIKey is JFUBRJVMZZMUQT-SVMKZPJVSA-N. The full InChI is InChI=1S/C15H29NO.C13H16O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)4-2;1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4H,2-3,5-14H2,1H3,(H,16,17);4-11H,3H2,1-2H3/b;10-9-.
What are the key properties of butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide?
butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide has a molecular weight of 443.67 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide is sourced from PubChem (CID 158903845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).