ethenyl hexadecanoate;1-methylpyrrolidin-2-one

C23H43NO3 — CID 174931386

IUPACethenyl hexadecanoate;1-methylpyrrolidin-2-one
SMILESC=COC(=O)CCCCCCCCCCCCCCC.CN1CCCC1=O
InChIInChI=1S/C18H34O2.C5H9NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2;1-6-4-2-3-5(6)7/h4H,2-3,5-17H2,1H3;2-4H2,1H3
InChIKeyNBXMARLFUUTAMG-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.39
Rot. Bonds15

About ethenyl hexadecanoate;1-methylpyrrolidin-2-one

ethenyl hexadecanoate;1-methylpyrrolidin-2-one (PubChem CID 174931386) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is ethenyl hexadecanoate;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameethenyl hexadecanoate;1-methylpyrrolidin-2-one
PubChem CID174931386
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Nameethenyl hexadecanoate;1-methylpyrrolidin-2-one
SMILESC=COC(=O)CCCCCCCCCCCCCCC.CN1CCCC1=O
InChIInChI=1S/C18H34O2.C5H9NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2;1-6-4-2-3-5(6)7/h4H,2-3,5-17H2,1H3;2-4H2,1H3
InChIKeyNBXMARLFUUTAMG-UHFFFAOYSA-N
XLogP6.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one
CID 155338355
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CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl tetracontanoate
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CID 161122383
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CID 87067593
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
hexane-1,1-diol;1-methylpyrrolidin-2-one
CID 175234334
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
1-methylpyrrolidin-2-one;2-octyldodecan-1-ol
CID 162237507
1,2-bis(ethenyl)benzene;ethenyl octadecanoate
CID 70147414

Frequently Asked Questions

What is the IUPAC name of ethenyl hexadecanoate;1-methylpyrrolidin-2-one?
The IUPAC name of ethenyl hexadecanoate;1-methylpyrrolidin-2-one (CID 174931386) is ethenyl hexadecanoate;1-methylpyrrolidin-2-one.
What is the SMILES notation for ethenyl hexadecanoate;1-methylpyrrolidin-2-one?
The canonical SMILES for ethenyl hexadecanoate;1-methylpyrrolidin-2-one is C=COC(=O)CCCCCCCCCCCCCCC.CN1CCCC1=O.
What is the InChIKey of ethenyl hexadecanoate;1-methylpyrrolidin-2-one?
The InChIKey is NBXMARLFUUTAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C5H9NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2;1-6-4-2-3-5(6)7/h4H,2-3,5-17H2,1H3;2-4H2,1H3.
What are the key properties of ethenyl hexadecanoate;1-methylpyrrolidin-2-one?
ethenyl hexadecanoate;1-methylpyrrolidin-2-one has a molecular weight of 381.60 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl hexadecanoate;1-methylpyrrolidin-2-one is sourced from PubChem (CID 174931386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).