6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate

C17H31BrO3 — CID 175496516

IUPAC6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate
SMILESCCC/C=C\CCOC(CC)C(=O)OCCCCCCBr
InChIInChI=1S/C17H31BrO3/c1-3-5-6-8-11-14-20-16(4-2)17(19)21-15-12-9-7-10-13-18/h6,8,16H,3-5,7,9-15H2,1-2H3/b8-6-
InChIKeyLADIETWBLGFZKO-VURMDHGXSA-N
MW363.34 g/mol
LogP5.03
Rot. Bonds14

About 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate

6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate (PubChem CID 175496516) has the molecular formula C17H31BrO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate.

Molecular Properties

Compound Name6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate
PubChem CID175496516
Molecular FormulaC17H31BrO3
Molecular Weight363.34 g/mol
Exact Mass362.15
IUPAC Name6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate
SMILESCCC/C=C\CCOC(CC)C(=O)OCCCCCCBr
InChIInChI=1S/C17H31BrO3/c1-3-5-6-8-11-14-20-16(4-2)17(19)21-15-12-9-7-10-13-18/h6,8,16H,3-5,7,9-15H2,1-2H3/b8-6-
InChIKeyLADIETWBLGFZKO-VURMDHGXSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate?
The IUPAC name of 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate (CID 175496516) is 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate.
What is the SMILES notation for 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate?
The canonical SMILES for 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate is CCC/C=C\CCOC(CC)C(=O)OCCCCCCBr.
What is the InChIKey of 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate?
The InChIKey is LADIETWBLGFZKO-VURMDHGXSA-N. The full InChI is InChI=1S/C17H31BrO3/c1-3-5-6-8-11-14-20-16(4-2)17(19)21-15-12-9-7-10-13-18/h6,8,16H,3-5,7,9-15H2,1-2H3/b8-6-.
What are the key properties of 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate?
6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate has a molecular weight of 363.34 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 2-[(Z)-hept-3-enoxy]butanoate is sourced from PubChem (CID 175496516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).