[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate

C18H27NO3 — CID 164679859

IUPAC[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate
SMILESCCC(=O)OCC(C)(C)/C(C)=N/OCCCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-5-17(20)21-14-18(3,4)15(2)19-22-13-9-12-16-10-7-6-8-11-16/h6-8,10-11H,5,9,12-14H2,1-4H3/b19-15+
InChIKeyFCXZFEFCNAJMRT-XDJHFCHBSA-N
MW305.42 g/mol
LogP3.99
Rot. Bonds9

About [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate

[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate (PubChem CID 164679859) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate.

Molecular Properties

Compound Name[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate
PubChem CID164679859
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate
SMILESCCC(=O)OCC(C)(C)/C(C)=N/OCCCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-5-17(20)21-14-18(3,4)15(2)19-22-13-9-12-16-10-7-6-8-11-16/h6-8,10-11H,5,9,12-14H2,1-4H3/b19-15+
InChIKeyFCXZFEFCNAJMRT-XDJHFCHBSA-N
XLogP3.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(3-phenylpropyl) hexanedioate
CID 59854363
tert-butyl 3-phenylpropyl carbonate
CID 24789021
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
bis(3-phenylpropyl) decanedioate
CID 91710064
3-(2-phenylethylamino)propyl propanoate
CID 82532105
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
acetyl 5-phenylpentanoate
CID 173141097
(2-butyl-2-methyloctyl) 5-phenylpentanoate
CID 138503909
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
2-(2-phenylethylsilyloxy)ethyl propanoate
CID 154195963
ethoxycarbonyl 5-phenylpentanoate
CID 174404488
(E)-N-[4-(4-fluorophenyl)butoxy]-3,3-dimethylbutan-2-imine
CID 59409528

Frequently Asked Questions

What is the IUPAC name of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate?
The IUPAC name of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate (CID 164679859) is [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate.
What is the SMILES notation for [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate?
The canonical SMILES for [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate is CCC(=O)OCC(C)(C)/C(C)=N/OCCCc1ccccc1.
What is the InChIKey of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate?
The InChIKey is FCXZFEFCNAJMRT-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-17(20)21-14-18(3,4)15(2)19-22-13-9-12-16-10-7-6-8-11-16/h6-8,10-11H,5,9,12-14H2,1-4H3/b19-15+.
What are the key properties of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate?
[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate has a molecular weight of 305.42 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] propanoate is sourced from PubChem (CID 164679859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).