3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane

C18H39NO3 — CID 87889060

IUPAC3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane
SMILESCCCC.CCOC(C)OCC.NCC(C=O)C1CCCC1
InChIInChI=1S/C8H15NO.C6H14O2.C4H10/c9-5-8(6-10)7-3-1-2-4-7;1-4-7-6(3)8-5-2;1-3-4-2/h6-8H,1-5,9H2;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyUORDILRSFBYRQS-UHFFFAOYSA-N
MW317.51 g/mol
LogP4.16
Rot. Bonds8

About 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane

3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane (PubChem CID 87889060) has the molecular formula C18H39NO3 and a molecular weight of 317.51 g/mol. Its IUPAC name is 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane.

Molecular Properties

Compound Name3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane
PubChem CID87889060
Molecular FormulaC18H39NO3
Molecular Weight317.51 g/mol
Exact Mass317.29
IUPAC Name3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane
SMILESCCCC.CCOC(C)OCC.NCC(C=O)C1CCCC1
InChIInChI=1S/C8H15NO.C6H14O2.C4H10/c9-5-8(6-10)7-3-1-2-4-7;1-4-7-6(3)8-5-2;1-3-4-2/h6-8H,1-5,9H2;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyUORDILRSFBYRQS-UHFFFAOYSA-N
XLogP4.16
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexylpropanal;1,1-diethoxyethane;ethene
CID 88595952
(2S)-2-cyclohexylbutanal
CID 88959248
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
2-bromopropanal;cyclopropane;1,1-diethoxyethane
CID 87882353
4-amino-2-cyclohexylbutanal
CID 134207931
1,1-diethoxyethane;2-methylpropanedial
CID 88830026
cyclopropane;1,1-diethoxyethane
CID 67020569
(3S)-3-cyclopentyl-3-ethoxypropan-1-amine
CID 95757314
[(1S)-1-ethoxyethyl]cyclohexane
CID 59678198
butane;1,1-diethoxyethane;N,N-di(propan-2-yl)formamide
CID 88675632
ethyl 2-cyclopentylpropanoate
CID 10654733
1,1-diethoxyethane
CID 7765

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane?
The IUPAC name of 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane (CID 87889060) is 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane.
What is the SMILES notation for 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane?
The canonical SMILES for 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane is CCCC.CCOC(C)OCC.NCC(C=O)C1CCCC1.
What is the InChIKey of 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane?
The InChIKey is UORDILRSFBYRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C6H14O2.C4H10/c9-5-8(6-10)7-3-1-2-4-7;1-4-7-6(3)8-5-2;1-3-4-2/h6-8H,1-5,9H2;6H,4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane?
3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane has a molecular weight of 317.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane is sourced from PubChem (CID 87889060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).