[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate

C29H51NO8 — CID 176969657

IUPAC[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC1CN(C(C)=O)CC1O
InChIInChI=1S/C29H51NO8/c1-4-6-8-10-12-14-16-27(33)36-21-24(22-37-28(34)17-15-13-11-9-7-5-2)18-29(35)38-26-20-30(23(3)31)19-25(26)32/h24-26,32H,4-22H2,1-3H3
InChIKeyYCVYXCPNCLRCBR-UHFFFAOYSA-N
MW541.73 g/mol
LogP4.72
Rot. Bonds21

About [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate

[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate (PubChem CID 176969657) has the molecular formula C29H51NO8 and a molecular weight of 541.73 g/mol. Its IUPAC name is [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate.

Molecular Properties

Compound Name[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate
PubChem CID176969657
Molecular FormulaC29H51NO8
Molecular Weight541.73 g/mol
Exact Mass541.36
IUPAC Name[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC1CN(C(C)=O)CC1O
InChIInChI=1S/C29H51NO8/c1-4-6-8-10-12-14-16-27(33)36-21-24(22-37-28(34)17-15-13-11-9-7-5-2)18-29(35)38-26-20-30(23(3)31)19-25(26)32/h24-26,32H,4-22H2,1-3H3
InChIKeyYCVYXCPNCLRCBR-UHFFFAOYSA-N
XLogP4.72
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177120982
2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121109
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-octyldodecyl docosanoate
CID 22623513
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate
CID 177121208
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286

Frequently Asked Questions

What is the IUPAC name of [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate?
The IUPAC name of [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate (CID 176969657) is [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate.
What is the SMILES notation for [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate?
The canonical SMILES for [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC1CN(C(C)=O)CC1O.
What is the InChIKey of [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate?
The InChIKey is YCVYXCPNCLRCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO8/c1-4-6-8-10-12-14-16-27(33)36-21-24(22-37-28(34)17-15-13-11-9-7-5-2)18-29(35)38-26-20-30(23(3)31)19-25(26)32/h24-26,32H,4-22H2,1-3H3.
What are the key properties of [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate?
[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate has a molecular weight of 541.73 g/mol, XLogP of 4.72, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate is sourced from PubChem (CID 176969657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).