hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

C31H58NO2+ — CID 57322335

IUPAChexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](CCCCCCCCCCCC)(C(=CC)C(C)C(=O)OCCCCCC)CC1
InChIInChI=1S/C31H58NO2/c1-6-10-12-14-15-16-17-18-19-20-24-32(25-22-29(8-3)23-26-32)30(9-4)28(5)31(33)34-27-21-13-11-7-2/h8-9,28-29H,3,6-7,10-27H2,1-2,4-5H3/q+1
InChIKeyFGNJKEJUMHGXSS-UHFFFAOYSA-N
MW476.81 g/mol
LogP8.98
Rot. Bonds20

About hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (PubChem CID 57322335) has the molecular formula C31H58NO2+ and a molecular weight of 476.81 g/mol. Its IUPAC name is hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.

Molecular Properties

Compound Namehexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
PubChem CID57322335
Molecular FormulaC31H58NO2+
Molecular Weight476.81 g/mol
Exact Mass476.45
IUPAC Namehexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](CCCCCCCCCCCC)(C(=CC)C(C)C(=O)OCCCCCC)CC1
InChIInChI=1S/C31H58NO2/c1-6-10-12-14-15-16-17-18-19-20-24-32(25-22-29(8-3)23-26-32)30(9-4)28(5)31(33)34-27-21-13-11-7-2/h8-9,28-29H,3,6-7,10-27H2,1-2,4-5H3/q+1
InChIKeyFGNJKEJUMHGXSS-UHFFFAOYSA-N
XLogP8.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

nonyl 2-methylpent-4-enoate
CID 91695095
heptyl 2-methyl-3-oxobutanoate
CID 176903126
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
octadecyl 3-chloro-2-methyl-3-oxopropanoate
CID 88619746
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
1-O-prop-2-enyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742586
4-O-hexyl 1-O-prop-2-enyl piperidine-1,4-dicarboxylate
CID 91734422
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The IUPAC name of hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (CID 57322335) is hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.
What is the SMILES notation for hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The canonical SMILES for hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is C=CC1CC[N+](CCCCCCCCCCCC)(C(=CC)C(C)C(=O)OCCCCCC)CC1.
What is the InChIKey of hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The InChIKey is FGNJKEJUMHGXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58NO2/c1-6-10-12-14-15-16-17-18-19-20-24-32(25-22-29(8-3)23-26-32)30(9-4)28(5)31(33)34-27-21-13-11-7-2/h8-9,28-29H,3,6-7,10-27H2,1-2,4-5H3/q+1.
What are the key properties of hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate has a molecular weight of 476.81 g/mol, XLogP of 8.98, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is sourced from PubChem (CID 57322335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).