octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate

C26H47NO4 — CID 170975821

IUPACoctyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
SMILESC=CC(=O)OC1CC(C(=O)OCCCCCCCC)N(CCCCCCC(C)(C)C)C1
InChIInChI=1S/C26H47NO4/c1-6-8-9-10-13-16-19-30-25(29)23-20-22(31-24(28)7-2)21-27(23)18-15-12-11-14-17-26(3,4)5/h7,22-23H,2,6,8-21H2,1,3-5H3
InChIKeyKRSJPLXBUBRROY-UHFFFAOYSA-N
MW437.67 g/mol
LogP6.06
Rot. Bonds16

About octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate

octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate (PubChem CID 170975821) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
PubChem CID170975821
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Nameoctyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
SMILESC=CC(=O)OC1CC(C(=O)OCCCCCCCC)N(CCCCCCC(C)(C)C)C1
InChIInChI=1S/C26H47NO4/c1-6-8-9-10-13-16-19-30-25(29)23-20-22(31-24(28)7-2)21-27(23)18-15-12-11-14-17-26(3,4)5/h7,22-23H,2,6,8-21H2,1,3-5H3
InChIKeyKRSJPLXBUBRROY-UHFFFAOYSA-N
XLogP6.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.06
H-Bond Donors ≤ 50
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'}

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Related Compounds

(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
CID 170975829
[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975982
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate
CID 176885045
[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176885092
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
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

Frequently Asked Questions

What is the IUPAC name of octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
The IUPAC name of octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate (CID 170975821) is octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
The canonical SMILES for octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate is C=CC(=O)OC1CC(C(=O)OCCCCCCCC)N(CCCCCCC(C)(C)C)C1.
What is the InChIKey of octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
The InChIKey is KRSJPLXBUBRROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO4/c1-6-8-9-10-13-16-19-30-25(29)23-20-22(31-24(28)7-2)21-27(23)18-15-12-11-14-17-26(3,4)5/h7,22-23H,2,6,8-21H2,1,3-5H3.
What are the key properties of octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate has a molecular weight of 437.67 g/mol, XLogP of 6.06, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 170975821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).