(4-tert-butylcyclohexyl) hydroxy carbonate;hydron

C11H21O4+ — CID 174417276

IUPAC(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
SMILESCC(C)(C)C1CCC(OC(=O)OO)CC1.[H+]
InChIInChI=1S/C11H20O4/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)15-13/h8-9,13H,4-7H2,1-3H3/p+1
InChIKeyCBYPZSUXKSVYSH-UHFFFAOYSA-O
MW217.28 g/mol
LogP3.33
Rot. Bonds1

About (4-tert-butylcyclohexyl) hydroxy carbonate;hydron

(4-tert-butylcyclohexyl) hydroxy carbonate;hydron (PubChem CID 174417276) has the molecular formula C11H21O4+ and a molecular weight of 217.28 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) hydroxy carbonate;hydron.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
PubChem CID174417276
Molecular FormulaC11H21O4+
Molecular Weight217.28 g/mol
Exact Mass217.14
IUPAC Name(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
SMILESCC(C)(C)C1CCC(OC(=O)OO)CC1.[H+]
InChIInChI=1S/C11H20O4/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)15-13/h8-9,13H,4-7H2,1-3H3/p+1
InChIKeyCBYPZSUXKSVYSH-UHFFFAOYSA-O
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 172766760
CID 172766760
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate
CID 162752471
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
CID 10927813
bis(4-tert-butylcyclohexyl) ethanediperoxoate
CID 102003397
(4-tert-butylcyclohexyl) 1-[4-(2-methylbutan-2-yl)cyclohexyl]oxyethenoxy carbonate
CID 174359349
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
CID 70926789
1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
CID 51351178
(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate
CID 139635896
(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) hydroxy carbonate;hydron?
The IUPAC name of (4-tert-butylcyclohexyl) hydroxy carbonate;hydron (CID 174417276) is (4-tert-butylcyclohexyl) hydroxy carbonate;hydron.
What is the SMILES notation for (4-tert-butylcyclohexyl) hydroxy carbonate;hydron?
The canonical SMILES for (4-tert-butylcyclohexyl) hydroxy carbonate;hydron is CC(C)(C)C1CCC(OC(=O)OO)CC1.[H+].
What is the InChIKey of (4-tert-butylcyclohexyl) hydroxy carbonate;hydron?
The InChIKey is CBYPZSUXKSVYSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20O4/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)15-13/h8-9,13H,4-7H2,1-3H3/p+1.
What are the key properties of (4-tert-butylcyclohexyl) hydroxy carbonate;hydron?
(4-tert-butylcyclohexyl) hydroxy carbonate;hydron has a molecular weight of 217.28 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) hydroxy carbonate;hydron is sourced from PubChem (CID 174417276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).