[(Z)-dec-4-enyl] 7-bromoheptanoate

C17H31BrO2 — CID 164551896

IUPAC[(Z)-dec-4-enyl] 7-bromoheptanoate
SMILESCCCCC/C=C\CCCOC(=O)CCCCCCBr
InChIInChI=1S/C17H31BrO2/c1-2-3-4-5-6-7-10-13-16-20-17(19)14-11-8-9-12-15-18/h6-7H,2-5,8-16H2,1H3/b7-6-
InChIKeyRIMJOLVZGWYJNW-SREVYHEPSA-N
MW347.34 g/mol
LogP5.79
Rot. Bonds14

About [(Z)-dec-4-enyl] 7-bromoheptanoate

[(Z)-dec-4-enyl] 7-bromoheptanoate (PubChem CID 164551896) has the molecular formula C17H31BrO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is [(Z)-dec-4-enyl] 7-bromoheptanoate.

Molecular Properties

Compound Name[(Z)-dec-4-enyl] 7-bromoheptanoate
PubChem CID164551896
Molecular FormulaC17H31BrO2
Molecular Weight347.34 g/mol
Exact Mass346.15
IUPAC Name[(Z)-dec-4-enyl] 7-bromoheptanoate
SMILESCCCCC/C=C\CCCOC(=O)CCCCCCBr
InChIInChI=1S/C17H31BrO2/c1-2-3-4-5-6-7-10-13-16-20-17(19)14-11-8-9-12-15-18/h6-7H,2-5,8-16H2,1H3/b7-6-
InChIKeyRIMJOLVZGWYJNW-SREVYHEPSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 55.79
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'}

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Related Compounds

6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
dodecyl (Z)-triacont-12-enoate
CID 170849367
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of [(Z)-dec-4-enyl] 7-bromoheptanoate?
The IUPAC name of [(Z)-dec-4-enyl] 7-bromoheptanoate (CID 164551896) is [(Z)-dec-4-enyl] 7-bromoheptanoate.
What is the SMILES notation for [(Z)-dec-4-enyl] 7-bromoheptanoate?
The canonical SMILES for [(Z)-dec-4-enyl] 7-bromoheptanoate is CCCCC/C=C\CCCOC(=O)CCCCCCBr.
What is the InChIKey of [(Z)-dec-4-enyl] 7-bromoheptanoate?
The InChIKey is RIMJOLVZGWYJNW-SREVYHEPSA-N. The full InChI is InChI=1S/C17H31BrO2/c1-2-3-4-5-6-7-10-13-16-20-17(19)14-11-8-9-12-15-18/h6-7H,2-5,8-16H2,1H3/b7-6-.
What are the key properties of [(Z)-dec-4-enyl] 7-bromoheptanoate?
[(Z)-dec-4-enyl] 7-bromoheptanoate has a molecular weight of 347.34 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-dec-4-enyl] 7-bromoheptanoate is sourced from PubChem (CID 164551896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).