tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane

C18H33NO4 — CID 145472938

IUPACtert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCC(CO)NC(=O)OC(C)(C)C.CC
InChIInChI=1S/C16H27NO4.C2H6/c1-7-12(3)9-14(8-2)20-11-13(10-18)17-15(19)21-16(4,5)6;1-2/h7-9,13,18H,1,10-11H2,2-6H3,(H,17,19);1-2H3/b12-9-,14-8+;
InChIKeyKOUKUEUWZWQMDY-LLFNSEDPSA-N
MW327.47 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane

tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane (PubChem CID 145472938) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
PubChem CID145472938
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCC(CO)NC(=O)OC(C)(C)C.CC
InChIInChI=1S/C16H27NO4.C2H6/c1-7-12(3)9-14(8-2)20-11-13(10-18)17-15(19)21-16(4,5)6;1-2/h7-9,13,18H,1,10-11H2,2-6H3,(H,17,19);1-2H3/b12-9-,14-8+;
InChIKeyKOUKUEUWZWQMDY-LLFNSEDPSA-N
XLogP3.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane (CID 145472938) is tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane is C=C/C(C)=C\C(=C/C)OCC(CO)NC(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
The InChIKey is KOUKUEUWZWQMDY-LLFNSEDPSA-N. The full InChI is InChI=1S/C16H27NO4.C2H6/c1-7-12(3)9-14(8-2)20-11-13(10-18)17-15(19)21-16(4,5)6;1-2/h7-9,13,18H,1,10-11H2,2-6H3,(H,17,19);1-2H3/b12-9-,14-8+;.
What are the key properties of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane has a molecular weight of 327.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane is sourced from PubChem (CID 145472938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).