tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane

C36H72O3 — CID 167645227

IUPACtert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane
SMILESCC(C)(C)C1CCCC1.CC(C)(C)C1CCCO1.CC1CCCCC1.CC1CCCCO1.CC1CCOCC1
InChIInChI=1S/C9H18.C8H16O.C7H14.2C6H12O/c1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-5-4-6-9-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;7H,2-6H2,1H3;2*6H,2-5H2,1H3
InChIKeyPTQZZFZKRRARLV-UHFFFAOYSA-N
MW552.97 g/mol
LogP11.03
Rot. Bonds

About tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane

tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane (PubChem CID 167645227) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane.

Molecular Properties

Compound Nametert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane
PubChem CID167645227
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Nametert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane
SMILESCC(C)(C)C1CCCC1.CC(C)(C)C1CCCO1.CC1CCCCC1.CC1CCCCO1.CC1CCOCC1
InChIInChI=1S/C9H18.C8H16O.C7H14.2C6H12O/c1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-5-4-6-9-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;7H,2-6H2,1H3;2*6H,2-5H2,1H3
InChIKeyPTQZZFZKRRARLV-UHFFFAOYSA-N
XLogP11.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane with MolForge

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Related Compounds

tert-butylcyclohexane;2-tert-butyloxane;3-tert-butyloxane
CID 157181947
(2S)-2-tert-butyloxane
CID 118633229
2-methyloxolane;oxolane
CID 69253648
2-methyloxane;hydrochloride
CID 141105834
cyclohexane;4-methyloxane
CID 144563977
2-[2,3,4-trimethyl-2-(oxan-3-yl)-4-(oxan-4-yl)pentan-3-yl]oxane
CID 134256683
ethane;methylcyclohexane;oxane
CID 143182173
tert-butylcyclopentadecane
CID 164774831
tert-butylcyclohexane;bis(2-tert-butyloxane);bis(3-tert-butyloxane);4-tert-butyloxane;2-tert-butylpiperazine;2-tert-butylpiperidine;3-tert-butylpiperidine;4-tert-butylpiperidine
CID 158338230
2-methyloxane;propane
CID 171074580
3-tert-butylazetidine;bis(tert-butylcyclobutane);tert-butylcyclopentane;3-tert-butyloxetane;2-tert-butyloxolane;3-tert-butyloxolane;3-tert-butylpyrrolidine
CID 167606183
bis(tert-butylcyclohexane);(3R)-3-tert-butylmorpholine;(2S)-2-tert-butyloxane;(2R)-2-tert-butyloxane;(2R)-2-tert-butylpiperazine;(2S)-2-tert-butylpiperidine;(2R)-2-tert-butylpiperidine
CID 167694902

Frequently Asked Questions

What is the IUPAC name of tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane?
The IUPAC name of tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane (CID 167645227) is tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane.
What is the SMILES notation for tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane?
The canonical SMILES for tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane is CC(C)(C)C1CCCC1.CC(C)(C)C1CCCO1.CC1CCCCC1.CC1CCCCO1.CC1CCOCC1.
What is the InChIKey of tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane?
The InChIKey is PTQZZFZKRRARLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C8H16O.C7H14.2C6H12O/c1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-5-4-6-9-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;7H,2-6H2,1H3;2*6H,2-5H2,1H3.
What are the key properties of tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane?
tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane has a molecular weight of 552.97 g/mol, XLogP of 11.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane is sourced from PubChem (CID 167645227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).