bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate

C33H60Br2O3 — CID 170781418

IUPACbis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate
SMILESCCCCCC1CCC(C(CCCCBr)OC(=O)OC(CCCCBr)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C33H60Br2O3/c1-3-5-7-13-27-17-21-29(22-18-27)31(15-9-11-25-34)37-33(36)38-32(16-10-12-26-35)30-23-19-28(20-24-30)14-8-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyCSVDFTMMPPXETQ-UHFFFAOYSA-N
MW664.65 g/mol
LogP11.78
Rot. Bonds20

About bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate

bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate (PubChem CID 170781418) has the molecular formula C33H60Br2O3 and a molecular weight of 664.65 g/mol. Its IUPAC name is bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate.

Molecular Properties

Compound Namebis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate
PubChem CID170781418
Molecular FormulaC33H60Br2O3
Molecular Weight664.65 g/mol
Exact Mass662.29
IUPAC Namebis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate
SMILESCCCCCC1CCC(C(CCCCBr)OC(=O)OC(CCCCBr)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C33H60Br2O3/c1-3-5-7-13-27-17-21-29(22-18-27)31(15-9-11-25-34)37-33(36)38-32(16-10-12-26-35)30-23-19-28(20-24-30)14-8-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyCSVDFTMMPPXETQ-UHFFFAOYSA-N
XLogP11.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 511.78
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'}

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Related Compounds

1-cyclopropylundecyl 8-bromooctanoate
CID 171562273
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
bis[1-(4-butylcyclohexyl)ethyl] carbonate
CID 141418629
4-bromobutylcyclopropane;carbonic acid
CID 67133454
2-chloro-2-(4-pentylcyclohexyl)acetic acid
CID 57228925
3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid
CID 56993934
1-cyclopropyltritriacontan-16-one
CID 175774225
hexane;pentylcyclopropane
CID 159592467
(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
CID 154620120
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
N-(5-bromopentan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 113276065
(4-dodecylcyclohexyl) 2-bromopentanoate
CID 155660035

Frequently Asked Questions

What is the IUPAC name of bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate?
The IUPAC name of bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate (CID 170781418) is bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate.
What is the SMILES notation for bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate?
The canonical SMILES for bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate is CCCCCC1CCC(C(CCCCBr)OC(=O)OC(CCCCBr)C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate?
The InChIKey is CSVDFTMMPPXETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60Br2O3/c1-3-5-7-13-27-17-21-29(22-18-27)31(15-9-11-25-34)37-33(36)38-32(16-10-12-26-35)30-23-19-28(20-24-30)14-8-6-4-2/h27-32H,3-26H2,1-2H3.
What are the key properties of bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate?
bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate has a molecular weight of 664.65 g/mol, XLogP of 11.78, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate is sourced from PubChem (CID 170781418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).