tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate

C23H31NO6 — CID 25233354

IUPACtert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate
SMILESCC1=C/C(=C/CCCN(CCC/C=C2/C=C(C)C(=O)O2)C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C23H31NO6/c1-16-14-18(28-20(16)25)10-6-8-12-24(22(27)30-23(3,4)5)13-9-7-11-19-15-17(2)21(26)29-19/h10-11,14-15H,6-9,12-13H2,1-5H3/b18-10-,19-11-
InChIKeyUOESSWRZXWQTSA-BJPQZVBLSA-N
MW417.50 g/mol
LogP4.56
Rot. Bonds8

About tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate

tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate (PubChem CID 25233354) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate
PubChem CID25233354
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Nametert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate
SMILESCC1=C/C(=C/CCCN(CCC/C=C2/C=C(C)C(=O)O2)C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C23H31NO6/c1-16-14-18(28-20(16)25)10-6-8-12-24(22(27)30-23(3,4)5)13-9-7-11-19-15-17(2)21(26)29-19/h10-11,14-15H,6-9,12-13H2,1-5H3/b18-10-,19-11-
InChIKeyUOESSWRZXWQTSA-BJPQZVBLSA-N
XLogP4.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate (CID 25233354) is tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate is CC1=C/C(=C/CCCN(CCC/C=C2/C=C(C)C(=O)O2)C(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate?
The InChIKey is UOESSWRZXWQTSA-BJPQZVBLSA-N. The full InChI is InChI=1S/C23H31NO6/c1-16-14-18(28-20(16)25)10-6-8-12-24(22(27)30-23(3,4)5)13-9-7-11-19-15-17(2)21(26)29-19/h10-11,14-15H,6-9,12-13H2,1-5H3/b18-10-,19-11-.
What are the key properties of tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate?
tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate has a molecular weight of 417.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]carbamate is sourced from PubChem (CID 25233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).