hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate

C16H30O2 — CID 67522932

IUPAChexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate
SMILESCCCCCCOC(=O)C1(C(C)(C)C)CCC1C
InChIInChI=1S/C16H30O2/c1-6-7-8-9-12-18-14(17)16(15(3,4)5)11-10-13(16)2/h13H,6-12H2,1-5H3
InChIKeyBSMGKQJVFCVFFY-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.57
Rot. Bonds6

About hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate

hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate (PubChem CID 67522932) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namehexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate
PubChem CID67522932
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namehexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate
SMILESCCCCCCOC(=O)C1(C(C)(C)C)CCC1C
InChIInChI=1S/C16H30O2/c1-6-7-8-9-12-18-14(17)16(15(3,4)5)11-10-13(16)2/h13H,6-12H2,1-5H3
InChIKeyBSMGKQJVFCVFFY-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 61302079
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
octyl 1-cyanocyclopropane-1-carboxylate
CID 86056759
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864

Frequently Asked Questions

What is the IUPAC name of hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate?
The IUPAC name of hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate (CID 67522932) is hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate.
What is the SMILES notation for hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate?
The canonical SMILES for hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate is CCCCCCOC(=O)C1(C(C)(C)C)CCC1C.
What is the InChIKey of hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate?
The InChIKey is BSMGKQJVFCVFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-7-8-9-12-18-14(17)16(15(3,4)5)11-10-13(16)2/h13H,6-12H2,1-5H3.
What are the key properties of hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate?
hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate has a molecular weight of 254.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 67522932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).