2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate

C18H23BrO4 — CID 91721746

IUPAC2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H23BrO4/c1-2-3-12-22-17(20)15-6-4-5-7-16(15)18(21)23-14-10-8-13(19)9-11-14/h8-11,15-16H,2-7,12H2,1H3
InChIKeyJIHVSMPVLFOEED-UHFFFAOYSA-N
MW383.28 g/mol
LogP4.50
Rot. Bonds6

About 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate

2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate (PubChem CID 91721746) has the molecular formula C18H23BrO4 and a molecular weight of 383.28 g/mol. Its IUPAC name is 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate
PubChem CID91721746
Molecular FormulaC18H23BrO4
Molecular Weight383.28 g/mol
Exact Mass382.08
IUPAC Name2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H23BrO4/c1-2-3-12-22-17(20)15-6-4-5-7-16(15)18(21)23-14-10-8-13(19)9-11-14/h8-11,15-16H,2-7,12H2,1H3
InChIKeyJIHVSMPVLFOEED-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91722003
1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91721955
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 91722244
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy-dimethyl-(4-methylphenyl)silane);titanium
CID 162705609
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate (CID 91721746) is 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate is CCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate?
The InChIKey is JIHVSMPVLFOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO4/c1-2-3-12-22-17(20)15-6-4-5-7-16(15)18(21)23-14-10-8-13(19)9-11-14/h8-11,15-16H,2-7,12H2,1H3.
What are the key properties of 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate?
2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate has a molecular weight of 383.28 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91721746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).