[(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane

C17H28N2O3 — CID 170712244

IUPAC[(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane
SMILESC=C/C=C\C(=C/C=C\C)COC(=O)NCCNC(C)=O.CC
InChIInChI=1S/C15H22N2O3.C2H6/c1-4-6-8-14(9-7-5-2)12-20-15(19)17-11-10-16-13(3)18;1-2/h4-9H,1,10-12H2,2-3H3,(H,16,18)(H,17,19);1-2H3/b7-5-,8-6-,14-9+;
InChIKeyPFCTXNPYXFZNNR-PMSHBVJVSA-N
MW308.42 g/mol
LogP3.12
Rot. Bonds8

About [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane

[(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane (PubChem CID 170712244) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane.

Molecular Properties

Compound Name[(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane
PubChem CID170712244
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name[(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane
SMILESC=C/C=C\C(=C/C=C\C)COC(=O)NCCNC(C)=O.CC
InChIInChI=1S/C15H22N2O3.C2H6/c1-4-6-8-14(9-7-5-2)12-20-15(19)17-11-10-16-13(3)18;1-2/h4-9H,1,10-12H2,2-3H3,(H,16,18)(H,17,19);1-2H3/b7-5-,8-6-,14-9+;
InChIKeyPFCTXNPYXFZNNR-PMSHBVJVSA-N
XLogP3.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane?
The IUPAC name of [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane (CID 170712244) is [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane.
What is the SMILES notation for [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane?
The canonical SMILES for [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane is C=C/C=C\C(=C/C=C\C)COC(=O)NCCNC(C)=O.CC.
What is the InChIKey of [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane?
The InChIKey is PFCTXNPYXFZNNR-PMSHBVJVSA-N. The full InChI is InChI=1S/C15H22N2O3.C2H6/c1-4-6-8-14(9-7-5-2)12-20-15(19)17-11-10-16-13(3)18;1-2/h4-9H,1,10-12H2,2-3H3,(H,16,18)(H,17,19);1-2H3/b7-5-,8-6-,14-9+;.
What are the key properties of [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane?
[(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane has a molecular weight of 308.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-2-[(1Z)-buta-1,3-dienyl]hexa-2,4-dienyl] N-(2-acetamidoethyl)carbamate;ethane is sourced from PubChem (CID 170712244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).