N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene

C26H41NO3 — CID 91287712

IUPACN-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene
SMILESC=CC.C=CC(=O)NC.C=CC(=O)OCCCCCCCC.C=Cc1ccccc1
InChIInChI=1S/C11H20O2.C8H8.C4H7NO.C3H6/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-8-6-4-3-5-7-8;1-3-4(6)5-2;1-3-2/h4H,2-3,5-10H2,1H3;2-7H,1H2;3H,1H2,2H3,(H,5,6);3H,1H2,2H3
InChIKeyKBRBPJVODPXDCV-UHFFFAOYSA-N
MW415.62 g/mol
LogP6.52
Rot. Bonds10

About N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene

N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene (PubChem CID 91287712) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene.

Molecular Properties

Compound NameN-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene
PubChem CID91287712
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC NameN-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene
SMILESC=CC.C=CC(=O)NC.C=CC(=O)OCCCCCCCC.C=Cc1ccccc1
InChIInChI=1S/C11H20O2.C8H8.C4H7NO.C3H6/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-8-6-4-3-5-7-8;1-3-4(6)5-2;1-3-2/h4H,2-3,5-10H2,1H3;2-7H,1H2;3H,1H2,2H3,(H,5,6);3H,1H2,2H3
InChIKeyKBRBPJVODPXDCV-UHFFFAOYSA-N
XLogP6.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

styrene;tridecyl prop-2-enoate
CID 70120047
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
dibutyl but-2-enedioate;styrene
CID 70528436
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259

Frequently Asked Questions

What is the IUPAC name of N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene?
The IUPAC name of N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene (CID 91287712) is N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene.
What is the SMILES notation for N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene?
The canonical SMILES for N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene is C=CC.C=CC(=O)NC.C=CC(=O)OCCCCCCCC.C=Cc1ccccc1.
What is the InChIKey of N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene?
The InChIKey is KBRBPJVODPXDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C8H8.C4H7NO.C3H6/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-8-6-4-3-5-7-8;1-3-4(6)5-2;1-3-2/h4H,2-3,5-10H2,1H3;2-7H,1H2;3H,1H2,2H3,(H,5,6);3H,1H2,2H3.
What are the key properties of N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene?
N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene has a molecular weight of 415.62 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene is sourced from PubChem (CID 91287712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).