acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane

C29H57Br2NO6 — CID 167661793

IUPACacetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane
SMILESC.C=CC(=O)OC(C)(C)C.CC#N.CC(C)(C)OC(=O)CCOCCCCCCBr.OCCCCCCBr
InChIInChI=1S/C13H25BrO3.C7H12O2.C6H13BrO.C2H3N.CH4/c1-13(2,3)17-12(15)8-11-16-10-7-5-4-6-9-14;1-5-6(8)9-7(2,3)4;7-5-3-1-2-4-6-8;1-2-3;/h4-11H2,1-3H3;5H,1H2,2-4H3;8H,1-6H2;1H3;1H4
InChIKeySBFPXJLIMYBORB-UHFFFAOYSA-N
MW675.58 g/mol
LogP8.30
Rot. Bonds15

About acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane

acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane (PubChem CID 167661793) has the molecular formula C29H57Br2NO6 and a molecular weight of 675.58 g/mol. Its IUPAC name is acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane.

Molecular Properties

Compound Nameacetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane
PubChem CID167661793
Molecular FormulaC29H57Br2NO6
Molecular Weight675.58 g/mol
Exact Mass673.26
IUPAC Nameacetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane
SMILESC.C=CC(=O)OC(C)(C)C.CC#N.CC(C)(C)OC(=O)CCOCCCCCCBr.OCCCCCCBr
InChIInChI=1S/C13H25BrO3.C7H12O2.C6H13BrO.C2H3N.CH4/c1-13(2,3)17-12(15)8-11-16-10-7-5-4-6-9-14;1-5-6(8)9-7(2,3)4;7-5-3-1-2-4-6-8;1-2-3;/h4-11H2,1-3H3;5H,1H2,2-4H3;8H,1-6H2;1H3;1H4
InChIKeySBFPXJLIMYBORB-UHFFFAOYSA-N
XLogP8.30
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.58
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
tert-butyl 3-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate;tert-butyl prop-2-enoate;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 158563405
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate
CID 168969824
potassium;1-bromo-6-chlorohexane;tert-butyl 2-bromoacetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[2-(6-chlorohexoxy)ethoxy]acetate;tert-butyl 6-[5-(6-chlorohexoxy)pentoxy]hexanoate;2-(6-chlorohexoxy)ethanol;5-(6-chlorohexoxy)pentan-1-ol;pentane-1,5-diol;hydroxide
CID 159358351
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 158205428
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852

Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane?
The IUPAC name of acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane (CID 167661793) is acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane.
What is the SMILES notation for acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane?
The canonical SMILES for acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane is C.C=CC(=O)OC(C)(C)C.CC#N.CC(C)(C)OC(=O)CCOCCCCCCBr.OCCCCCCBr.
What is the InChIKey of acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane?
The InChIKey is SBFPXJLIMYBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO3.C7H12O2.C6H13BrO.C2H3N.CH4/c1-13(2,3)17-12(15)8-11-16-10-7-5-4-6-9-14;1-5-6(8)9-7(2,3)4;7-5-3-1-2-4-6-8;1-2-3;/h4-11H2,1-3H3;5H,1H2,2-4H3;8H,1-6H2;1H3;1H4.
What are the key properties of acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane?
acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane has a molecular weight of 675.58 g/mol, XLogP of 8.30, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane is sourced from PubChem (CID 167661793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).