ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate

C16H27NO3 — CID 123227933

IUPACethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate
SMILESCCOC(=O)C(N)C(C)=CC=C(C)C1CCOCC1C
InChIInChI=1S/C16H27NO3/c1-5-20-16(18)15(17)12(3)7-6-11(2)14-8-9-19-10-13(14)4/h6-7,13-15H,5,8-10,17H2,1-4H3
InChIKeySKBWWXAVCBGMSF-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate

ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate (PubChem CID 123227933) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate
PubChem CID123227933
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nameethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate
SMILESCCOC(=O)C(N)C(C)=CC=C(C)C1CCOCC1C
InChIInChI=1S/C16H27NO3/c1-5-20-16(18)15(17)12(3)7-6-11(2)14-8-9-19-10-13(14)4/h6-7,13-15H,5,8-10,17H2,1-4H3
InChIKeySKBWWXAVCBGMSF-UHFFFAOYSA-N
XLogP2.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one
CID 130491993
ethyl (3R,4S)-3-aminooxane-4-carboxylate
CID 86709000
ethyl 3-aminooxane-4-carboxylate;hydrochloride
CID 78166325
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
ethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117415045
ethyl 2-(oxolan-3-yloxy)pentanoate
CID 83038172
N-(2-bromoprop-2-enyl)-3-methyloxane-4-carboxamide
CID 130173977
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
ethyl 2-methyl-3-(oxolan-3-ylmethoxy)propanoate
CID 115001681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate?
The IUPAC name of ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate (CID 123227933) is ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate.
What is the SMILES notation for ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate?
The canonical SMILES for ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate is CCOC(=O)C(N)C(C)=CC=C(C)C1CCOCC1C.
What is the InChIKey of ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate?
The InChIKey is SKBWWXAVCBGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-20-16(18)15(17)12(3)7-6-11(2)14-8-9-19-10-13(14)4/h6-7,13-15H,5,8-10,17H2,1-4H3.
What are the key properties of ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate?
ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate has a molecular weight of 281.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate is sourced from PubChem (CID 123227933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).