6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate

C18H33BrO3 — CID 175496267

IUPAC6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CC)C(=O)OCCCCCCBr
InChIInChI=1S/C18H33BrO3/c1-3-5-6-7-9-12-15-21-17(4-2)18(20)22-16-13-10-8-11-14-19/h5-6,17H,3-4,7-16H2,1-2H3/b6-5-
InChIKeyOXVXRFSJNSZMEH-WAYWQWQTSA-N
MW377.36 g/mol
LogP5.42
Rot. Bonds15

About 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate

6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate (PubChem CID 175496267) has the molecular formula C18H33BrO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

Compound Name6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate
PubChem CID175496267
Molecular FormulaC18H33BrO3
Molecular Weight377.36 g/mol
Exact Mass376.16
IUPAC Name6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CC)C(=O)OCCCCCCBr
InChIInChI=1S/C18H33BrO3/c1-3-5-6-7-9-12-15-21-17(4-2)18(20)22-16-13-10-8-11-14-19/h5-6,17H,3-4,7-16H2,1-2H3/b6-5-
InChIKeyOXVXRFSJNSZMEH-WAYWQWQTSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 55.42
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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Related Compounds

[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 134450536
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 87561466
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211
4-bromobutyl 2-oct-3-ynoxybutanoate
CID 175496509
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
CID 175496430
[(Z)-oct-5-enyl] 2-hydroxybutanoate
CID 71455451
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 123961126
phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate
CID 141307455

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate?
The IUPAC name of 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate (CID 175496267) is 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate.
What is the SMILES notation for 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate?
The canonical SMILES for 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate is CC/C=C\CCCCOC(CC)C(=O)OCCCCCCBr.
What is the InChIKey of 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate?
The InChIKey is OXVXRFSJNSZMEH-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H33BrO3/c1-3-5-6-7-9-12-15-21-17(4-2)18(20)22-16-13-10-8-11-14-19/h5-6,17H,3-4,7-16H2,1-2H3/b6-5-.
What are the key properties of 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate?
6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate has a molecular weight of 377.36 g/mol, XLogP of 5.42, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 175496267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).