tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate

C16H29BrO2 — CID 166525029

IUPACtert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCCCCCCBr)CCC1
InChIInChI=1S/C16H29BrO2/c1-15(2,3)19-14(18)16(11-9-12-16)10-7-5-4-6-8-13-17/h4-13H2,1-3H3
InChIKeyRXDDSNPHANDTCN-UHFFFAOYSA-N
MW333.31 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate

tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate (PubChem CID 166525029) has the molecular formula C16H29BrO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate
PubChem CID166525029
Molecular FormulaC16H29BrO2
Molecular Weight333.31 g/mol
Exact Mass332.14
IUPAC Nametert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCCCCCCBr)CCC1
InChIInChI=1S/C16H29BrO2/c1-15(2,3)19-14(18)16(11-9-12-16)10-7-5-4-6-8-13-17/h4-13H2,1-3H3
InChIKeyRXDDSNPHANDTCN-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 55.23
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'}

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Related Compounds

tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate
CID 123874947
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane
CID 159278524
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate
CID 121354058
tert-butyl 1-[6-hydroxy-11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylate;1-[9-(1-carboxycyclopropyl)-5-hydroxynonyl]cyclopropane-1-carboxylic acid;1-[11-(1-carboxycyclopropyl)-6-hydroxyundecyl]cyclopropane-1-carboxylic acid;1-(12-carboxy-6-hydroxy-12-methyltridecyl)cyclopropane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclobutane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclopropane-1-carboxylic acid
CID 158057219
tert-butyl 1-(4-oxo-4-piperidin-1-ylbutyl)cyclohexane-1-carboxylate
CID 137487632
tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
CID 142526772
tert-butyl 4-(2-hydroxyethyl)oxane-4-carboxylate;ethane
CID 144998191
1-(3-bromopropyl)cyclobutane-1-carboxylic acid
CID 18406028
methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate
CID 137383316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate (CID 166525029) is tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(CCCCCCCBr)CCC1.
What is the InChIKey of tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate?
The InChIKey is RXDDSNPHANDTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO2/c1-15(2,3)19-14(18)16(11-9-12-16)10-7-5-4-6-8-13-17/h4-13H2,1-3H3.
What are the key properties of tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate?
tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate has a molecular weight of 333.31 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 166525029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).