ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate

C31H61NO2 — CID 71678300

IUPACethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
SMILESCCCCCCCCCC(CCCCCCCCCCC1CC1CCCC(=O)OCC)N(C)C
InChIInChI=1S/C31H61NO2/c1-5-7-8-9-12-16-19-24-30(32(3)4)25-20-17-14-11-10-13-15-18-22-28-27-29(28)23-21-26-31(33)34-6-2/h28-30H,5-27H2,1-4H3
InChIKeyOEDUWURTIXQWFD-UHFFFAOYSA-N
MW479.83 g/mol
LogP9.33
Rot. Bonds25

About ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate

ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate (PubChem CID 71678300) has the molecular formula C31H61NO2 and a molecular weight of 479.83 g/mol. Its IUPAC name is ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
PubChem CID71678300
Molecular FormulaC31H61NO2
Molecular Weight479.83 g/mol
Exact Mass479.47
IUPAC Nameethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
SMILESCCCCCCCCCC(CCCCCCCCCCC1CC1CCCC(=O)OCC)N(C)C
InChIInChI=1S/C31H61NO2/c1-5-7-8-9-12-16-19-24-30(32(3)4)25-20-17-14-11-10-13-15-18-22-28-27-29(28)23-21-26-31(33)34-6-2/h28-30H,5-27H2,1-4H3
InChIKeyOEDUWURTIXQWFD-UHFFFAOYSA-N
XLogP9.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 59.33
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

ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
CID 126566336
N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
CID 138529106
N',N'-dimethyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]butanehydrazide
CID 174915443
2-(dimethylamino)pentadecyl tetradecanoate
CID 57435958
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
CID 71765825
9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
CID 121245733
ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
CID 58069968

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate?
The IUPAC name of ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate (CID 71678300) is ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate.
What is the SMILES notation for ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate?
The canonical SMILES for ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate is CCCCCCCCCC(CCCCCCCCCCC1CC1CCCC(=O)OCC)N(C)C.
What is the InChIKey of ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate?
The InChIKey is OEDUWURTIXQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO2/c1-5-7-8-9-12-16-19-24-30(32(3)4)25-20-17-14-11-10-13-15-18-22-28-27-29(28)23-21-26-31(33)34-6-2/h28-30H,5-27H2,1-4H3.
What are the key properties of ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate?
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate has a molecular weight of 479.83 g/mol, XLogP of 9.33, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate is sourced from PubChem (CID 71678300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).