2-pyrrol-1-ylethyl 2-butylheptanoate

C17H29NO2 — CID 91192069

IUPAC2-pyrrol-1-ylethyl 2-butylheptanoate
SMILESCCCCCC(CCCC)C(=O)OCCn1cccc1
InChIInChI=1S/C17H29NO2/c1-3-5-7-11-16(10-6-4-2)17(19)20-15-14-18-12-8-9-13-18/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3
InChIKeyNAPZQVHBXFLDQQ-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.42
Rot. Bonds11

About 2-pyrrol-1-ylethyl 2-butylheptanoate

2-pyrrol-1-ylethyl 2-butylheptanoate (PubChem CID 91192069) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-pyrrol-1-ylethyl 2-butylheptanoate.

Molecular Properties

Compound Name2-pyrrol-1-ylethyl 2-butylheptanoate
PubChem CID91192069
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-pyrrol-1-ylethyl 2-butylheptanoate
SMILESCCCCCC(CCCC)C(=O)OCCn1cccc1
InChIInChI=1S/C17H29NO2/c1-3-5-7-11-16(10-6-4-2)17(19)20-15-14-18-12-8-9-13-18/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3
InChIKeyNAPZQVHBXFLDQQ-UHFFFAOYSA-N
XLogP4.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-butyldocosanoate
CID 174740469
butyl 2-butyldocosanoate
CID 175080024
hexadecyl 2-hexylicosanoate
CID 87088758
tetradecyl 2-butylhexanoate
CID 91318887
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
germane;pentyl 2-pentylheptanoate
CID 173457558
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butylhexanoate;stannane
CID 172996715

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylethyl 2-butylheptanoate?
The IUPAC name of 2-pyrrol-1-ylethyl 2-butylheptanoate (CID 91192069) is 2-pyrrol-1-ylethyl 2-butylheptanoate.
What is the SMILES notation for 2-pyrrol-1-ylethyl 2-butylheptanoate?
The canonical SMILES for 2-pyrrol-1-ylethyl 2-butylheptanoate is CCCCCC(CCCC)C(=O)OCCn1cccc1.
What is the InChIKey of 2-pyrrol-1-ylethyl 2-butylheptanoate?
The InChIKey is NAPZQVHBXFLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-5-7-11-16(10-6-4-2)17(19)20-15-14-18-12-8-9-13-18/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3.
What are the key properties of 2-pyrrol-1-ylethyl 2-butylheptanoate?
2-pyrrol-1-ylethyl 2-butylheptanoate has a molecular weight of 279.42 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylethyl 2-butylheptanoate is sourced from PubChem (CID 91192069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).