4-bromobutyl 4-methylcyclohexane-1-carboxylate

C12H21BrO2 — CID 143676198

IUPAC4-bromobutyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCCCCBr)CC1
InChIInChI=1S/C12H21BrO2/c1-10-4-6-11(7-5-10)12(14)15-9-3-2-8-13/h10-11H,2-9H2,1H3
InChIKeyNAEQFPXKLLRXOT-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.53
Rot. Bonds5

About 4-bromobutyl 4-methylcyclohexane-1-carboxylate

4-bromobutyl 4-methylcyclohexane-1-carboxylate (PubChem CID 143676198) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 4-bromobutyl 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-bromobutyl 4-methylcyclohexane-1-carboxylate
PubChem CID143676198
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name4-bromobutyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCCCCBr)CC1
InChIInChI=1S/C12H21BrO2/c1-10-4-6-11(7-5-10)12(14)15-9-3-2-8-13/h10-11H,2-9H2,1H3
InChIKeyNAEQFPXKLLRXOT-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromobutyl 4-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate
CID 163933560
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
3-bromopropyl cyclopentanecarboxylate
CID 10776091
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
hydroxymethyl 4-methylcyclohexane-1-carboxylate
CID 137371727
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 4-methylcyclohexane-1-carboxylate?
The IUPAC name of 4-bromobutyl 4-methylcyclohexane-1-carboxylate (CID 143676198) is 4-bromobutyl 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-bromobutyl 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for 4-bromobutyl 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OCCCCBr)CC1.
What is the InChIKey of 4-bromobutyl 4-methylcyclohexane-1-carboxylate?
The InChIKey is NAEQFPXKLLRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-10-4-6-11(7-5-10)12(14)15-9-3-2-8-13/h10-11H,2-9H2,1H3.
What are the key properties of 4-bromobutyl 4-methylcyclohexane-1-carboxylate?
4-bromobutyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 277.20 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 143676198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).