4-heptoxybut-2-enyl 6-bromohexanoate

C17H31BrO3 — CID 171777254

IUPAC4-heptoxybut-2-enyl 6-bromohexanoate
SMILESCCCCCCCOCC=CCOC(=O)CCCCCBr
InChIInChI=1S/C17H31BrO3/c1-2-3-4-5-9-14-20-15-10-11-16-21-17(19)12-7-6-8-13-18/h10-11H,2-9,12-16H2,1H3
InChIKeyPSUCOFQVZVWPCL-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.03
Rot. Bonds15

About 4-heptoxybut-2-enyl 6-bromohexanoate

4-heptoxybut-2-enyl 6-bromohexanoate (PubChem CID 171777254) has the molecular formula C17H31BrO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-heptoxybut-2-enyl 6-bromohexanoate.

Molecular Properties

Compound Name4-heptoxybut-2-enyl 6-bromohexanoate
PubChem CID171777254
Molecular FormulaC17H31BrO3
Molecular Weight363.34 g/mol
Exact Mass362.15
IUPAC Name4-heptoxybut-2-enyl 6-bromohexanoate
SMILESCCCCCCCOCC=CCOC(=O)CCCCCBr
InChIInChI=1S/C17H31BrO3/c1-2-3-4-5-9-14-20-15-10-11-16-21-17(19)12-7-6-8-13-18/h10-11H,2-9,12-16H2,1H3
InChIKeyPSUCOFQVZVWPCL-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.03
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-heptoxybut-2-enyl 6-bromohexanoate 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
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(Z)-non-2-enyl] decanoate
CID 88564768
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
but-2-enyl octanoate
CID 141242223
[(Z)-non-2-enyl] 5-methoxypentanoate
CID 153434938

Frequently Asked Questions

What is the IUPAC name of 4-heptoxybut-2-enyl 6-bromohexanoate?
The IUPAC name of 4-heptoxybut-2-enyl 6-bromohexanoate (CID 171777254) is 4-heptoxybut-2-enyl 6-bromohexanoate.
What is the SMILES notation for 4-heptoxybut-2-enyl 6-bromohexanoate?
The canonical SMILES for 4-heptoxybut-2-enyl 6-bromohexanoate is CCCCCCCOCC=CCOC(=O)CCCCCBr.
What is the InChIKey of 4-heptoxybut-2-enyl 6-bromohexanoate?
The InChIKey is PSUCOFQVZVWPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrO3/c1-2-3-4-5-9-14-20-15-10-11-16-21-17(19)12-7-6-8-13-18/h10-11H,2-9,12-16H2,1H3.
What are the key properties of 4-heptoxybut-2-enyl 6-bromohexanoate?
4-heptoxybut-2-enyl 6-bromohexanoate has a molecular weight of 363.34 g/mol, XLogP of 5.03, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxybut-2-enyl 6-bromohexanoate is sourced from PubChem (CID 171777254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).