(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate

C13H24O3 — CID 135314707

IUPAC(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
SMILESCCC1(OC(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H24O3/c1-5-13(16-11(14)15)8-6-10(7-9-13)12(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyCMAJRHAPKCJBQQ-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.07
Rot. Bonds2

About (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate

(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate (PubChem CID 135314707) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
PubChem CID135314707
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
SMILESCCC1(OC(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H24O3/c1-5-13(16-11(14)15)8-6-10(7-9-13)12(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyCMAJRHAPKCJBQQ-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 118227596
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
4-tert-butyl-1-ethylcyclohexan-1-ol
CID 12709682
bis(4-tert-butyl-1-methylcyclohexyl) carbonate
CID 135314493
acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate
CID 170334458
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate
CID 62396992
4-tert-butyl-1-ethylcyclohexan-1-amine
CID 43809409
4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
CID 79425798
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
CID 79425693

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate?
The IUPAC name of (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate (CID 135314707) is (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate.
What is the SMILES notation for (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate?
The canonical SMILES for (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate is CCC1(OC(=O)O)CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate?
The InChIKey is CMAJRHAPKCJBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-13(16-11(14)15)8-6-10(7-9-13)12(2,3)4/h10H,5-9H2,1-4H3,(H,14,15).
What are the key properties of (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate?
(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate has a molecular weight of 228.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate is sourced from PubChem (CID 135314707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).