diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C19H33NO6 — CID 102484738

IUPACdiethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESC=CCCCCCC(NC(=O)OC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H33NO6/c1-7-10-11-12-13-14-19(15(21)24-8-2,16(22)25-9-3)20-17(23)26-18(4,5)6/h7H,1,8-14H2,2-6H3,(H,20,23)
InChIKeyQUAMAWMBICYZJO-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.51
Rot. Bonds11

About diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 102484738) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID102484738
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Namediethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESC=CCCCCCC(NC(=O)OC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H33NO6/c1-7-10-11-12-13-14-19(15(21)24-8-2,16(22)25-9-3)20-17(23)26-18(4,5)6/h7H,1,8-14H2,2-6H3,(H,20,23)
InChIKeyQUAMAWMBICYZJO-UHFFFAOYSA-N
XLogP3.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961
ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate
CID 71777473
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
methyl 2-fluoro-2-methylnon-8-enoate
CID 146260741
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 123149564
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
deca-1,9-diene;ethyl carbamate
CID 158614970
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 102484738) is diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is C=CCCCCCC(NC(=O)OC(C)(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is QUAMAWMBICYZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6/c1-7-10-11-12-13-14-19(15(21)24-8-2,16(22)25-9-3)20-17(23)26-18(4,5)6/h7H,1,8-14H2,2-6H3,(H,20,23).
What are the key properties of diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 371.47 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 102484738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).