tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate

C19H31NO4 — CID 145310522

IUPACtert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate
SMILESC=C/C(OCCNC(=O)OC(C)(C)C)=C(C)/C(=C/C)C(/O)=C\CC
InChIInChI=1S/C19H31NO4/c1-8-11-16(21)15(9-2)14(4)17(10-3)23-13-12-20-18(22)24-19(5,6)7/h9-11,21H,3,8,12-13H2,1-2,4-7H3,(H,20,22)/b15-9-,16-11+,17-14-
InChIKeyJGEDHYJDLYZWEV-FORBBXTLSA-N
MW337.46 g/mol
LogP4.79
Rot. Bonds8

About tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate

tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate (PubChem CID 145310522) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate
PubChem CID145310522
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate
SMILESC=C/C(OCCNC(=O)OC(C)(C)C)=C(C)/C(=C/C)C(/O)=C\CC
InChIInChI=1S/C19H31NO4/c1-8-11-16(21)15(9-2)14(4)17(10-3)23-13-12-20-18(22)24-19(5,6)7/h9-11,21H,3,8,12-13H2,1-2,4-7H3,(H,20,22)/b15-9-,16-11+,17-14-
InChIKeyJGEDHYJDLYZWEV-FORBBXTLSA-N
XLogP4.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate (CID 145310522) is tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate is C=C/C(OCCNC(=O)OC(C)(C)C)=C(C)/C(=C/C)C(/O)=C\CC.
What is the InChIKey of tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate?
The InChIKey is JGEDHYJDLYZWEV-FORBBXTLSA-N. The full InChI is InChI=1S/C19H31NO4/c1-8-11-16(21)15(9-2)14(4)17(10-3)23-13-12-20-18(22)24-19(5,6)7/h9-11,21H,3,8,12-13H2,1-2,4-7H3,(H,20,22)/b15-9-,16-11+,17-14-.
What are the key properties of tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate?
tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3Z,5Z,6E)-5-ethylidene-6-hydroxy-4-methylnona-1,3,6-trien-3-yl]oxyethyl]carbamate is sourced from PubChem (CID 145310522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).