tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate

C27H43NO6 — CID 143977010

IUPACtert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=CC(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)/C(=C/C(=C)COC(CCC)OC)OC
InChIInChI=1S/C27H43NO6/c1-10-13-25(31-9)33-18-20(4)16-24(30-8)21(11-2)17-23(12-3)32-19-22-14-15-28(22)26(29)34-27(5,6)7/h11-12,16-17,22,25H,2,4,10,13-15,18-19H2,1,3,5-9H3/b21-17+,23-12+,24-16-
InChIKeyXACXKSRUNZFDAO-UCIITCDMSA-N
MW477.64 g/mol
LogP5.90
Rot. Bonds14

About tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143977010) has the molecular formula C27H43NO6 and a molecular weight of 477.64 g/mol. Its IUPAC name is tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID143977010
Molecular FormulaC27H43NO6
Molecular Weight477.64 g/mol
Exact Mass477.31
IUPAC Nametert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
SMILESC=CC(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)/C(=C/C(=C)COC(CCC)OC)OC
InChIInChI=1S/C27H43NO6/c1-10-13-25(31-9)33-18-20(4)16-24(30-8)21(11-2)17-23(12-3)32-19-22-14-15-28(22)26(29)34-27(5,6)7/h11-12,16-17,22,25H,2,4,10,13-15,18-19H2,1,3,5-9H3/b21-17+,23-12+,24-16-
InChIKeyXACXKSRUNZFDAO-UCIITCDMSA-N
XLogP5.90
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate (CID 143977010) is tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate is C=CC(=C\C(=C/C)OCC1CCN1C(=O)OC(C)(C)C)/C(=C/C(=C)COC(CCC)OC)OC.
What is the InChIKey of tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is XACXKSRUNZFDAO-UCIITCDMSA-N. The full InChI is InChI=1S/C27H43NO6/c1-10-13-25(31-9)33-18-20(4)16-24(30-8)21(11-2)17-23(12-3)32-19-22-14-15-28(22)26(29)34-27(5,6)7/h11-12,16-17,22,25H,2,4,10,13-15,18-19H2,1,3,5-9H3/b21-17+,23-12+,24-16-.
What are the key properties of tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 477.64 g/mol, XLogP of 5.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2E,4E,6Z)-5-ethenyl-6-methoxy-8-(1-methoxybutoxymethyl)nona-2,4,6,8-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143977010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).