ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate

C15H27NO2 — CID 167457881

IUPACethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate
SMILESC=C/C=C(\C=C/C)COC(=O)NCCCC.CC
InChIInChI=1S/C13H21NO2.C2H6/c1-4-7-10-14-13(15)16-11-12(8-5-2)9-6-3;1-2/h5-6,8-9H,2,4,7,10-11H2,1,3H3,(H,14,15);1-2H3/b9-6-,12-8+;
InChIKeyJJGZFPVCEQKKTG-XMFKKTQZSA-N
MW253.39 g/mol
LogP4.23
Rot. Bonds7

About ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate

ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate (PubChem CID 167457881) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate.

Molecular Properties

Compound Nameethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate
PubChem CID167457881
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate
SMILESC=C/C=C(\C=C/C)COC(=O)NCCCC.CC
InChIInChI=1S/C13H21NO2.C2H6/c1-4-7-10-14-13(15)16-11-12(8-5-2)9-6-3;1-2/h5-6,8-9H,2,4,7,10-11H2,1,3H3,(H,14,15);1-2H3/b9-6-,12-8+;
InChIKeyJJGZFPVCEQKKTG-XMFKKTQZSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate?
The IUPAC name of ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate (CID 167457881) is ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate.
What is the SMILES notation for ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate?
The canonical SMILES for ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate is C=C/C=C(\C=C/C)COC(=O)NCCCC.CC.
What is the InChIKey of ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate?
The InChIKey is JJGZFPVCEQKKTG-XMFKKTQZSA-N. The full InChI is InChI=1S/C13H21NO2.C2H6/c1-4-7-10-14-13(15)16-11-12(8-5-2)9-6-3;1-2/h5-6,8-9H,2,4,7,10-11H2,1,3H3,(H,14,15);1-2H3/b9-6-,12-8+;.
What are the key properties of ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate?
ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate has a molecular weight of 253.39 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] N-butylcarbamate is sourced from PubChem (CID 167457881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).