hex-3-enyl 8-bromooctanoate

C14H25BrO2 — CID 175496519

IUPAChex-3-enyl 8-bromooctanoate
SMILESCCC=CCCOC(=O)CCCCCCCBr
InChIInChI=1S/C14H25BrO2/c1-2-3-4-10-13-17-14(16)11-8-6-5-7-9-12-15/h3-4H,2,5-13H2,1H3
InChIKeyUOIFFTQHBVDTIE-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.62
Rot. Bonds11

About hex-3-enyl 8-bromooctanoate

hex-3-enyl 8-bromooctanoate (PubChem CID 175496519) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is hex-3-enyl 8-bromooctanoate.

Molecular Properties

Compound Namehex-3-enyl 8-bromooctanoate
PubChem CID175496519
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Namehex-3-enyl 8-bromooctanoate
SMILESCCC=CCCOC(=O)CCCCCCCBr
InChIInChI=1S/C14H25BrO2/c1-2-3-4-10-13-17-14(16)11-8-6-5-7-9-12-15/h3-4H,2,5-13H2,1H3
InChIKeyUOIFFTQHBVDTIE-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hex-3-enyl 8-bromooctanoate 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

[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
hex-3-enyl dec-9-enoate
CID 139415626
4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
CID 175496430
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
[(E)-hept-3-enyl] pentacosanoate
CID 102118785
6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523667
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 8-bromooctanoate?
The IUPAC name of hex-3-enyl 8-bromooctanoate (CID 175496519) is hex-3-enyl 8-bromooctanoate.
What is the SMILES notation for hex-3-enyl 8-bromooctanoate?
The canonical SMILES for hex-3-enyl 8-bromooctanoate is CCC=CCCOC(=O)CCCCCCCBr.
What is the InChIKey of hex-3-enyl 8-bromooctanoate?
The InChIKey is UOIFFTQHBVDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-2-3-4-10-13-17-14(16)11-8-6-5-7-9-12-15/h3-4H,2,5-13H2,1H3.
What are the key properties of hex-3-enyl 8-bromooctanoate?
hex-3-enyl 8-bromooctanoate has a molecular weight of 305.26 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 8-bromooctanoate is sourced from PubChem (CID 175496519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).