ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate

C18H33NO4 — CID 123149564

IUPACethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
SMILESC=CCCCCC(CC)C(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H33NO4/c1-7-10-11-12-13-14(8-2)15(16(20)22-9-3)19-17(21)23-18(4,5)6/h7,14-15H,1,8-13H2,2-6H3,(H,19,21)
InChIKeyHRCRJWSFLXOYSB-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.22
Rot. Bonds10

About ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate

ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate (PubChem CID 123149564) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
PubChem CID123149564
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nameethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
SMILESC=CCCCCC(CC)C(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H33NO4/c1-7-10-11-12-13-14(8-2)15(16(20)22-9-3)19-17(21)23-18(4,5)6/h7,14-15H,1,8-13H2,2-6H3,(H,19,21)
InChIKeyHRCRJWSFLXOYSB-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.22
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

ethyl (3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 144620217
ethyl 2-ethyloct-7-enoate
CID 175101308
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325
tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 24806082
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
CID 175521717
1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 122217658
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The IUPAC name of ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate (CID 123149564) is ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate.
What is the SMILES notation for ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The canonical SMILES for ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate is C=CCCCCC(CC)C(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The InChIKey is HRCRJWSFLXOYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-7-10-11-12-13-14(8-2)15(16(20)22-9-3)19-17(21)23-18(4,5)6/h7,14-15H,1,8-13H2,2-6H3,(H,19,21).
What are the key properties of ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate has a molecular weight of 327.47 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate is sourced from PubChem (CID 123149564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).