tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate

C17H30O2 — CID 101408439

IUPACtert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)C12CCCCC1C2
InChIInChI=1S/C17H30O2/c1-5-6-10-14(15(18)19-16(2,3)4)17-11-8-7-9-13(17)12-17/h13-14H,5-12H2,1-4H3
InChIKeyYSGHCJLVTVOPDL-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate

tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate (PubChem CID 101408439) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate
PubChem CID101408439
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Nametert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)C12CCCCC1C2
InChIInChI=1S/C17H30O2/c1-5-6-10-14(15(18)19-16(2,3)4)17-11-8-7-9-13(17)12-17/h13-14H,5-12H2,1-4H3
InChIKeyYSGHCJLVTVOPDL-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate 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

tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
tert-butyl N-[2-[(2,2-dimethylcyclohexyl)amino]hexyl]carbamate
CID 107256444
tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate
CID 135178601
tert-butyl [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] carbonate
CID 23066473
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213
tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate
CID 140729074
2-(1-hydroxy-2-methoxycyclohexyl)hexanoic acid
CID 106874319
tert-butyl 2-(3-fluoro-3-methylcycloheptyl)propanoate
CID 174318634
tert-butyl 2-propyldecanoate
CID 141018568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate?
The IUPAC name of tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate (CID 101408439) is tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate.
What is the SMILES notation for tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate?
The canonical SMILES for tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate is CCCCC(C(=O)OC(C)(C)C)C12CCCCC1C2.
What is the InChIKey of tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate?
The InChIKey is YSGHCJLVTVOPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-6-10-14(15(18)19-16(2,3)4)17-11-8-7-9-13(17)12-17/h13-14H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate?
tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate has a molecular weight of 266.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate is sourced from PubChem (CID 101408439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).