2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate

C17H29NO4 — CID 123727008

IUPAC2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCn1cc(O)c(O)c1
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-6-7-8-9-10-17(21)22-12-11-18-13-15(19)16(20)14-18/h13-14,19-20H,2-12H2,1H3
InChIKeyLPMSNSSKVFPTMT-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.97
Rot. Bonds12

About 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate

2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate (PubChem CID 123727008) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate.

Molecular Properties

Compound Name2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate
PubChem CID123727008
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCn1cc(O)c(O)c1
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-6-7-8-9-10-17(21)22-12-11-18-13-15(19)16(20)14-18/h13-14,19-20H,2-12H2,1H3
InChIKeyLPMSNSSKVFPTMT-UHFFFAOYSA-N
XLogP3.97
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310
dodecyl undecanoate
CID 56935973
tetradecyl hexadecanoate;tetradecyl icosanoate;tetradecyl octadecanoate;tetradecyl tetradecanoate
CID 175691785
dioctyl dodecanedioate
CID 3016341
heptadecyl hentriacontanoate
CID 168953452
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate?
The IUPAC name of 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate (CID 123727008) is 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate.
What is the SMILES notation for 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate?
The canonical SMILES for 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate is CCCCCCCCCCC(=O)OCCn1cc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate?
The InChIKey is LPMSNSSKVFPTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-2-3-4-5-6-7-8-9-10-17(21)22-12-11-18-13-15(19)16(20)14-18/h13-14,19-20H,2-12H2,1H3.
What are the key properties of 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate?
2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate has a molecular weight of 311.42 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate is sourced from PubChem (CID 123727008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).