1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane

C18H37NO5 — CID 143519615

IUPAC1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane
SMILESCC.CC(N)OC(=O)CCCC(=O)C(C)(C)OCCOC(C)(C)C
InChIInChI=1S/C16H31NO5.C2H6/c1-12(17)22-14(19)9-7-8-13(18)16(5,6)21-11-10-20-15(2,3)4;1-2/h12H,7-11,17H2,1-6H3;1-2H3
InChIKeyDNCBUYBRZLHEJP-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.21
Rot. Bonds10

About 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane

1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane (PubChem CID 143519615) has the molecular formula C18H37NO5 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane.

Molecular Properties

Compound Name1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane
PubChem CID143519615
Molecular FormulaC18H37NO5
Molecular Weight347.50 g/mol
Exact Mass347.27
IUPAC Name1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane
SMILESCC.CC(N)OC(=O)CCCC(=O)C(C)(C)OCCOC(C)(C)C
InChIInChI=1S/C16H31NO5.C2H6/c1-12(17)22-14(19)9-7-8-13(18)16(5,6)21-11-10-20-15(2,3)4;1-2/h12H,7-11,17H2,1-6H3;1-2H3
InChIKeyDNCBUYBRZLHEJP-UHFFFAOYSA-N
XLogP3.21
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-aminoethyl) pentanedioate
CID 155104048
1-aminoethyl decanoate
CID 87547112
1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate
CID 91706113
2-[(2-methylpropan-2-yl)oxy]ethyl 4-aminopentanoate
CID 112588145
methane;2-[(2-methylpropan-2-yl)oxy]ethyl pentanoate
CID 174484867
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
CID 91693532
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
CID 143593402
5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate
CID 91706161
2-oxopropyl 2-[3-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoate
CID 158022091
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
1-aminoethyl dodecanoate;N-methylmethanamine oxide
CID 87346333

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane?
The IUPAC name of 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane (CID 143519615) is 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane.
What is the SMILES notation for 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane?
The canonical SMILES for 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane is CC.CC(N)OC(=O)CCCC(=O)C(C)(C)OCCOC(C)(C)C.
What is the InChIKey of 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane?
The InChIKey is DNCBUYBRZLHEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5.C2H6/c1-12(17)22-14(19)9-7-8-13(18)16(5,6)21-11-10-20-15(2,3)4;1-2/h12H,7-11,17H2,1-6H3;1-2H3.
What are the key properties of 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane?
1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane has a molecular weight of 347.50 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane is sourced from PubChem (CID 143519615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).