methyl 4-hexoxy-2-(propan-2-ylamino)butanoate

C14H29NO3 — CID 55145691

IUPACmethyl 4-hexoxy-2-(propan-2-ylamino)butanoate
SMILESCCCCCCOCCC(NC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO3/c1-5-6-7-8-10-18-11-9-13(14(16)17-4)15-12(2)3/h12-13,15H,5-11H2,1-4H3
InChIKeyCPPORRGTBFIUOD-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.51
Rot. Bonds11

About methyl 4-hexoxy-2-(propan-2-ylamino)butanoate

methyl 4-hexoxy-2-(propan-2-ylamino)butanoate (PubChem CID 55145691) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is methyl 4-hexoxy-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-hexoxy-2-(propan-2-ylamino)butanoate
PubChem CID55145691
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Namemethyl 4-hexoxy-2-(propan-2-ylamino)butanoate
SMILESCCCCCCOCCC(NC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO3/c1-5-6-7-8-10-18-11-9-13(14(16)17-4)15-12(2)3/h12-13,15H,5-11H2,1-4H3
InChIKeyCPPORRGTBFIUOD-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-butoxy-2-(propan-2-ylamino)butanoate
CID 55143775
methyl 2-amino-4-heptoxybutanoate
CID 63039834
4-(2-butoxyethoxy)-2-(propan-2-ylamino)butanoic acid
CID 63041335
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
CID 114342050
methyl 2-(butan-2-ylamino)octanoate
CID 61024003
2-(propan-2-ylamino)-4-(2-propoxyethoxy)butanamide
CID 55234469
methyl 4-cycloheptyloxy-2-(propan-2-ylamino)butanoate
CID 55143758
4-[2-(3-methoxypropoxy)ethoxy]-2-(propan-2-ylamino)butanamide
CID 103180074
2-(ethylamino)-4-pentoxybutanamide
CID 63034257
2-(methylamino)-4-pentoxybutanoic acid
CID 63034607
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of methyl 4-hexoxy-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-hexoxy-2-(propan-2-ylamino)butanoate (CID 55145691) is methyl 4-hexoxy-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-hexoxy-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-hexoxy-2-(propan-2-ylamino)butanoate is CCCCCCOCCC(NC(C)C)C(=O)OC.
What is the InChIKey of methyl 4-hexoxy-2-(propan-2-ylamino)butanoate?
The InChIKey is CPPORRGTBFIUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-5-6-7-8-10-18-11-9-13(14(16)17-4)15-12(2)3/h12-13,15H,5-11H2,1-4H3.
What are the key properties of methyl 4-hexoxy-2-(propan-2-ylamino)butanoate?
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate has a molecular weight of 259.39 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hexoxy-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 55145691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).