bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide

C45H70Br4O8 — CID 158692670

IUPACbromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide
SMILESBr.CBr.CCCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCCCc1ccccc1.CCCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCCCc1ccccc1
InChIInChI=1S/2C22H33BrO4.CH3Br.BrH/c2*1-5-15-26-20(25)22(4,23)17-21(2,3)19(24)27-16-11-7-10-14-18-12-8-6-9-13-18;1-2;/h2*6,8-9,12-13H,5,7,10-11,14-17H2,1-4H3;1H3;1H
InChIKeyDHPNQXOXQWEXNB-UHFFFAOYSA-N
MW1058.66 g/mol
LogP12.52
Rot. Bonds24

About bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide

bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide (PubChem CID 158692670) has the molecular formula C45H70Br4O8 and a molecular weight of 1058.66 g/mol. Its IUPAC name is bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide.

Molecular Properties

Compound Namebromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide
PubChem CID158692670
Molecular FormulaC45H70Br4O8
Molecular Weight1058.66 g/mol
Exact Mass1054.18
IUPAC Namebromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide
SMILESBr.CBr.CCCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCCCc1ccccc1.CCCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCCCc1ccccc1
InChIInChI=1S/2C22H33BrO4.CH3Br.BrH/c2*1-5-15-26-20(25)22(4,23)17-21(2,3)19(24)27-16-11-7-10-14-18-12-8-6-9-13-18;1-2;/h2*6,8-9,12-13H,5,7,10-11,14-17H2,1-4H3;1H3;1H
InChIKeyDHPNQXOXQWEXNB-UHFFFAOYSA-N
XLogP12.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.66
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
4-phenylbutyl 2-heptylundecanoate
CID 129279311
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
ethyl 6-phenylhexyl carbonate
CID 67250774
4-phenylbutyl butanoate
CID 59678642
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
CID 153452980

Frequently Asked Questions

What is the IUPAC name of bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide?
The IUPAC name of bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide (CID 158692670) is bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide.
What is the SMILES notation for bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide?
The canonical SMILES for bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide is Br.CBr.CCCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCCCc1ccccc1.CCCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCCCc1ccccc1.
What is the InChIKey of bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide?
The InChIKey is DHPNQXOXQWEXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H33BrO4.CH3Br.BrH/c2*1-5-15-26-20(25)22(4,23)17-21(2,3)19(24)27-16-11-7-10-14-18-12-8-6-9-13-18;1-2;/h2*6,8-9,12-13H,5,7,10-11,14-17H2,1-4H3;1H3;1H.
What are the key properties of bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide?
bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide has a molecular weight of 1058.66 g/mol, XLogP of 12.52, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide is sourced from PubChem (CID 158692670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).