1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea

C23H40N2O — CID 10689907

IUPAC1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NC(C)C
InChIInChI=1S/C23H40N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-23(26)25-22(2)3/h8-9,11-12,14-15,17-18,22H,4-7,10,13,16,19-21H2,1-3H3,(H2,24,25,26)/b9-8-,12-11-,15-14-,18-17-
InChIKeyWBSLDSCOACRTJM-GKFVBPDJSA-N
MW360.59 g/mol
LogP6.45
Rot. Bonds15

About 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea

1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea (PubChem CID 10689907) has the molecular formula C23H40N2O and a molecular weight of 360.59 g/mol. Its IUPAC name is 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea
PubChem CID10689907
Molecular FormulaC23H40N2O
Molecular Weight360.59 g/mol
Exact Mass360.31
IUPAC Name1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NC(C)C
InChIInChI=1S/C23H40N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-23(26)25-22(2)3/h8-9,11-12,14-15,17-18,22H,4-7,10,13,16,19-21H2,1-3H3,(H2,24,25,26)/b9-8-,12-11-,15-14-,18-17-
InChIKeyWBSLDSCOACRTJM-GKFVBPDJSA-N
XLogP6.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.45
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-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea (CID 10689907) is 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NC(C)C.
What is the InChIKey of 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea?
The InChIKey is WBSLDSCOACRTJM-GKFVBPDJSA-N. The full InChI is InChI=1S/C23H40N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-23(26)25-22(2)3/h8-9,11-12,14-15,17-18,22H,4-7,10,13,16,19-21H2,1-3H3,(H2,24,25,26)/b9-8-,12-11-,15-14-,18-17-.
What are the key properties of 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea?
1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea has a molecular weight of 360.59 g/mol, XLogP of 6.45, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]-3-propan-2-ylurea is sourced from PubChem (CID 10689907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).