4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate

C16H29BrO3 — CID 175496430

IUPAC4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOCCCC(=O)OCCCCBr
InChIInChI=1S/C16H29BrO3/c1-2-3-4-5-6-8-13-19-14-10-11-16(18)20-15-9-7-12-17/h3-4H,2,5-15H2,1H3/b4-3-
InChIKeyQOSIJAQCPLQTHT-ARJAWSKDSA-N
MW349.31 g/mol
LogP4.64
Rot. Bonds14

About 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate

4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate (PubChem CID 175496430) has the molecular formula C16H29BrO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

Compound Name4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
PubChem CID175496430
Molecular FormulaC16H29BrO3
Molecular Weight349.31 g/mol
Exact Mass348.13
IUPAC Name4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOCCCC(=O)OCCCCBr
InChIInChI=1S/C16H29BrO3/c1-2-3-4-5-6-8-13-19-14-10-11-16(18)20-15-9-7-12-17/h3-4H,2,5-15H2,1H3/b4-3-
InChIKeyQOSIJAQCPLQTHT-ARJAWSKDSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate
CID 175496434
hex-3-enyl 8-bromooctanoate
CID 175496519
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
CID 175816594
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate?
The IUPAC name of 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate (CID 175496430) is 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate.
What is the SMILES notation for 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate?
The canonical SMILES for 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate is CC/C=C\CCCCOCCCC(=O)OCCCCBr.
What is the InChIKey of 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate?
The InChIKey is QOSIJAQCPLQTHT-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H29BrO3/c1-2-3-4-5-6-8-13-19-14-10-11-16(18)20-15-9-7-12-17/h3-4H,2,5-15H2,1H3/b4-3-.
What are the key properties of 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate?
4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate has a molecular weight of 349.31 g/mol, XLogP of 4.64, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 175496430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).