1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea

C22H38N2O — CID 10712631

IUPAC1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCC
InChIInChI=1S/C22H38N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(25)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H2,23,24,25)/b9-8-,12-11-,15-14-,18-17-
InChIKeyXFTXDUUQZWTDSQ-GKFVBPDJSA-N
MW346.56 g/mol
LogP6.06
Rot. Bonds15

About 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea

1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea (PubChem CID 10712631) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
PubChem CID10712631
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCC
InChIInChI=1S/C22H38N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(25)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H2,23,24,25)/b9-8-,12-11-,15-14-,18-17-
InChIKeyXFTXDUUQZWTDSQ-GKFVBPDJSA-N
XLogP6.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
The IUPAC name of 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea (CID 10712631) is 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea.
What is the SMILES notation for 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
The canonical SMILES for 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
The InChIKey is XFTXDUUQZWTDSQ-GKFVBPDJSA-N. The full InChI is InChI=1S/C22H38N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(25)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H2,23,24,25)/b9-8-,12-11-,15-14-,18-17-.
What are the key properties of 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea has a molecular weight of 346.56 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea is sourced from PubChem (CID 10712631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).