3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate

C24H41NO4 — CID 88736239

IUPAC3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate
SMILESCCCC/N=C(/OCCCC1CCCC1)C1OC1C(=O)OCCCC1CCCC1
InChIInChI=1S/C24H41NO4/c1-2-3-16-25-23(27-17-8-14-19-10-4-5-11-19)21-22(29-21)24(26)28-18-9-15-20-12-6-7-13-20/h19-22H,2-18H2,1H3/b25-23+
InChIKeyHMAMLQSZOUXBHD-WJTDDFOZSA-N
MW407.60 g/mol
LogP5.45
Rot. Bonds13

About 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate

3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate (PubChem CID 88736239) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Name3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate
PubChem CID88736239
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate
SMILESCCCC/N=C(/OCCCC1CCCC1)C1OC1C(=O)OCCCC1CCCC1
InChIInChI=1S/C24H41NO4/c1-2-3-16-25-23(27-17-8-14-19-10-4-5-11-19)21-22(29-21)24(26)28-18-9-15-20-12-6-7-13-20/h19-22H,2-18H2,1H3/b25-23+
InChIKeyHMAMLQSZOUXBHD-WJTDDFOZSA-N
XLogP5.45
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

butyl 4-cyclopentylbutanoate
CID 175866077
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
4-cycloheptylbutyl butanoate
CID 54174835
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
3-cyclopropylpropyl 2-undecoxyacetate
CID 21427229
nonyl cyclopentanecarboxylate
CID 575427
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate?
The IUPAC name of 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate (CID 88736239) is 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate.
What is the SMILES notation for 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate?
The canonical SMILES for 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate is CCCC/N=C(/OCCCC1CCCC1)C1OC1C(=O)OCCCC1CCCC1.
What is the InChIKey of 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate?
The InChIKey is HMAMLQSZOUXBHD-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H41NO4/c1-2-3-16-25-23(27-17-8-14-19-10-4-5-11-19)21-22(29-21)24(26)28-18-9-15-20-12-6-7-13-20/h19-22H,2-18H2,1H3/b25-23+.
What are the key properties of 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate?
3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate has a molecular weight of 407.60 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylpropyl 3-[N-butyl-C-(3-cyclopentylpropoxy)carbonimidoyl]oxirane-2-carboxylate is sourced from PubChem (CID 88736239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).