bis(1-tert-butylcyclohex-2-en-1-yl) carbonate

C21H34O3 — CID 175202256

IUPACbis(1-tert-butylcyclohex-2-en-1-yl) carbonate
SMILESCC(C)(C)C1(OC(=O)OC2(C(C)(C)C)C=CCCC2)C=CCCC1
InChIInChI=1S/C21H34O3/c1-18(2,3)20(13-9-7-10-14-20)23-17(22)24-21(19(4,5)6)15-11-8-12-16-21/h9,11,13,15H,7-8,10,12,14,16H2,1-6H3
InChIKeyRDWJCSDVCFJWDX-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.19
Rot. Bonds2

About bis(1-tert-butylcyclohex-2-en-1-yl) carbonate

bis(1-tert-butylcyclohex-2-en-1-yl) carbonate (PubChem CID 175202256) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is bis(1-tert-butylcyclohex-2-en-1-yl) carbonate.

Molecular Properties

Compound Namebis(1-tert-butylcyclohex-2-en-1-yl) carbonate
PubChem CID175202256
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namebis(1-tert-butylcyclohex-2-en-1-yl) carbonate
SMILESCC(C)(C)C1(OC(=O)OC2(C(C)(C)C)C=CCCC2)C=CCCC1
InChIInChI=1S/C21H34O3/c1-18(2,3)20(13-9-7-10-14-20)23-17(22)24-21(19(4,5)6)15-11-8-12-16-21/h9,11,13,15H,7-8,10,12,14,16H2,1-6H3
InChIKeyRDWJCSDVCFJWDX-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
CID 162068165
2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate
CID 173386708
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
CID 158843817
(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
CID 21131316
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
3,3-bis(tert-butylperoxy)cyclohexene
CID 141189915
(1-ethenylcyclohex-2-en-1-yl) 2-methylpropanoate
CID 86205503
2-hydroxy-2-[(1R)-1-methylcyclohex-2-en-1-yl]acetic acid
CID 131026802
S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
CID 101224631

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylcyclohex-2-en-1-yl) carbonate?
The IUPAC name of bis(1-tert-butylcyclohex-2-en-1-yl) carbonate (CID 175202256) is bis(1-tert-butylcyclohex-2-en-1-yl) carbonate.
What is the SMILES notation for bis(1-tert-butylcyclohex-2-en-1-yl) carbonate?
The canonical SMILES for bis(1-tert-butylcyclohex-2-en-1-yl) carbonate is CC(C)(C)C1(OC(=O)OC2(C(C)(C)C)C=CCCC2)C=CCCC1.
What is the InChIKey of bis(1-tert-butylcyclohex-2-en-1-yl) carbonate?
The InChIKey is RDWJCSDVCFJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-18(2,3)20(13-9-7-10-14-20)23-17(22)24-21(19(4,5)6)15-11-8-12-16-21/h9,11,13,15H,7-8,10,12,14,16H2,1-6H3.
What are the key properties of bis(1-tert-butylcyclohex-2-en-1-yl) carbonate?
bis(1-tert-butylcyclohex-2-en-1-yl) carbonate has a molecular weight of 334.50 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylcyclohex-2-en-1-yl) carbonate is sourced from PubChem (CID 175202256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).