tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane

C17H31NO3 — CID 145470374

IUPACtert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
SMILESC/C=C1/OCCN(C(=O)OC(C)(C)C)C/C1=C/CC.CC
InChIInChI=1S/C15H25NO3.C2H6/c1-6-8-12-11-16(9-10-18-13(12)7-2)14(17)19-15(3,4)5;1-2/h7-8H,6,9-11H2,1-5H3;1-2H3/b12-8-,13-7+;
InChIKeyJIOJLSXAPDKIFG-OFHMLHQCSA-N
MW297.44 g/mol
LogP4.52
Rot. Bonds1

About tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane

tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane (PubChem CID 145470374) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
PubChem CID145470374
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
SMILESC/C=C1/OCCN(C(=O)OC(C)(C)C)C/C1=C/CC.CC
InChIInChI=1S/C15H25NO3.C2H6/c1-6-8-12-11-16(9-10-18-13(12)7-2)14(17)19-15(3,4)5;1-2/h7-8H,6,9-11H2,1-5H3;1-2H3/b12-8-,13-7+;
InChIKeyJIOJLSXAPDKIFG-OFHMLHQCSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010
tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134105
tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145208779
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145470364
strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide
CID 145470366
tert-butyl (6Z,7E)-7-ethylidene-6-prop-2-enylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470376
tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472785
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472795
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
CID 145134011
tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
CID 145134106

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane?
The IUPAC name of tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane (CID 145470374) is tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane?
The canonical SMILES for tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane is C/C=C1/OCCN(C(=O)OC(C)(C)C)C/C1=C/CC.CC.
What is the InChIKey of tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane?
The InChIKey is JIOJLSXAPDKIFG-OFHMLHQCSA-N. The full InChI is InChI=1S/C15H25NO3.C2H6/c1-6-8-12-11-16(9-10-18-13(12)7-2)14(17)19-15(3,4)5;1-2/h7-8H,6,9-11H2,1-5H3;1-2H3/b12-8-,13-7+;.
What are the key properties of tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane?
tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane has a molecular weight of 297.44 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane is sourced from PubChem (CID 145470374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).