1-[(Z)-8-bromooct-5-enyl]-3-pentylurea

C14H27BrN2O — CID 89036470

IUPAC1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCBr
InChIInChI=1S/C14H27BrN2O/c1-2-3-9-12-16-14(18)17-13-10-7-5-4-6-8-11-15/h4,6H,2-3,5,7-13H2,1H3,(H2,16,17,18)/b6-4-
InChIKeyHTOSPXLXWXAMFH-XQRVVYSFSA-N
MW319.29 g/mol
LogP3.99
Rot. Bonds11

About 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea

1-[(Z)-8-bromooct-5-enyl]-3-pentylurea (PubChem CID 89036470) has the molecular formula C14H27BrN2O and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
PubChem CID89036470
Molecular FormulaC14H27BrN2O
Molecular Weight319.29 g/mol
Exact Mass318.13
IUPAC Name1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCBr
InChIInChI=1S/C14H27BrN2O/c1-2-3-9-12-16-14(18)17-13-10-7-5-4-6-8-11-15/h4,6H,2-3,5,7-13H2,1H3,(H2,16,17,18)/b6-4-
InChIKeyHTOSPXLXWXAMFH-XQRVVYSFSA-N
XLogP3.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-bromoundec-3-ene
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1-(2-fluoroethyl)-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10316739
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-hexyloctadec-9-enamide
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N-tetradecyloctadec-9-enamide
CID 90860718

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea?
The IUPAC name of 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea (CID 89036470) is 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea is CCCCCNC(=O)NCCCC/C=C\CCBr.
What is the InChIKey of 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea?
The InChIKey is HTOSPXLXWXAMFH-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H27BrN2O/c1-2-3-9-12-16-14(18)17-13-10-7-5-4-6-8-11-15/h4,6H,2-3,5,7-13H2,1H3,(H2,16,17,18)/b6-4-.
What are the key properties of 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea?
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea has a molecular weight of 319.29 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-8-bromooct-5-enyl]-3-pentylurea is sourced from PubChem (CID 89036470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).