tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane

C17H33NO3 — CID 144811971

IUPACtert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane
SMILESCC.CC/C=C\C(OCCNC(=O)OC(C)(C)C)=C(C)C
InChIInChI=1S/C15H27NO3.C2H6/c1-7-8-9-13(12(2)3)18-11-10-16-14(17)19-15(4,5)6;1-2/h8-9H,7,10-11H2,1-6H3,(H,16,17);1-2H3/b9-8-;
InChIKeyNJPGVSSZGNNNCQ-UOQXYWCXSA-N
MW299.45 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane

tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane (PubChem CID 144811971) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane
PubChem CID144811971
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nametert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane
SMILESCC.CC/C=C\C(OCCNC(=O)OC(C)(C)C)=C(C)C
InChIInChI=1S/C15H27NO3.C2H6/c1-7-8-9-13(12(2)3)18-11-10-16-14(17)19-15(4,5)6;1-2/h8-9H,7,10-11H2,1-6H3,(H,16,17);1-2H3/b9-8-;
InChIKeyNJPGVSSZGNNNCQ-UOQXYWCXSA-N
XLogP4.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
CID 176701431
propyl N-[2-(2-methylpenta-1,3-dien-3-yloxy)ethyl]carbamate
CID 89603953
tert-butyl N-[2-(2-ethylidenepent-3-enoxy)-3-methoxypropyl]carbamate
CID 123337449
tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate
CID 126654201
tert-butyl N-[2-[(3E)-hexa-3,5-dien-3-yl]oxyethyl]carbamate
CID 126731939
tert-butyl N-[[(4Z)-4-ethylidene-5-methylidenefuran-2-yl]methyl]carbamate
CID 130187724
tert-butyl N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-2-yl]carbamate
CID 134568320
tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate
CID 142275217
tert-butyl N-[[(4Z)-5-propan-2-ylidene-4-prop-2-enylidenefuran-2-yl]methyl]carbamate
CID 144770601
tert-butyl N-[[(4Z,5E)-4-ethylidene-5-prop-2-enylidenefuran-2-yl]methyl]carbamate
CID 144770845
tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate
CID 145310522
tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene
CID 145340439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane (CID 144811971) is tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane is CC.CC/C=C\C(OCCNC(=O)OC(C)(C)C)=C(C)C.
What is the InChIKey of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane?
The InChIKey is NJPGVSSZGNNNCQ-UOQXYWCXSA-N. The full InChI is InChI=1S/C15H27NO3.C2H6/c1-7-8-9-13(12(2)3)18-11-10-16-14(17)19-15(4,5)6;1-2/h8-9H,7,10-11H2,1-6H3,(H,16,17);1-2H3/b9-8-;.
What are the key properties of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane?
tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane has a molecular weight of 299.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane is sourced from PubChem (CID 144811971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).