3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one

C14H27NO3 — CID 126654801

IUPAC3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one
SMILESCC(C)NCCOC/C=C\COCC(=O)C(C)C
InChIInChI=1S/C14H27NO3/c1-12(2)14(16)11-18-9-6-5-8-17-10-7-15-13(3)4/h5-6,12-13,15H,7-11H2,1-4H3/b6-5-
InChIKeyRLKVJYWVPWPSQL-WAYWQWQTSA-N
MW257.37 g/mol
LogP1.80
Rot. Bonds11

About 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one

3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one (PubChem CID 126654801) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one
PubChem CID126654801
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one
SMILESCC(C)NCCOC/C=C\COCC(=O)C(C)C
InChIInChI=1S/C14H27NO3/c1-12(2)14(16)11-18-9-6-5-8-17-10-7-15-13(3)4/h5-6,12-13,15H,7-11H2,1-4H3/b6-5-
InChIKeyRLKVJYWVPWPSQL-WAYWQWQTSA-N
XLogP1.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
CID 171106543
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]-6-oxo-9-(propan-2-ylamino)nonanamide
CID 170116965
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde
CID 171646622
1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 138727906
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]formamide
CID 145058844
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-2-one;molecular hydrogen
CID 142523138
3-methyl-1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]pentan-2-one;molecular hydrogen
CID 167520128

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one (CID 126654801) is 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one is CC(C)NCCOC/C=C\COCC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one?
The InChIKey is RLKVJYWVPWPSQL-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H27NO3/c1-12(2)14(16)11-18-9-6-5-8-17-10-7-15-13(3)4/h5-6,12-13,15H,7-11H2,1-4H3/b6-5-.
What are the key properties of 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one?
3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one has a molecular weight of 257.37 g/mol, XLogP of 1.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one is sourced from PubChem (CID 126654801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).