(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate

C15H26O3 — CID 24977767

IUPAC(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate
SMILESC=C(C)C1(OC(=O)OC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26O3/c1-11(2)15(18-13(16)17-6)9-7-12(8-10-15)14(3,4)5/h12H,1,7-10H2,2-6H3
InChIKeyCNBFTTWGGMTUGB-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.32
Rot. Bonds2

About (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate

(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate (PubChem CID 24977767) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate.

Molecular Properties

Compound Name(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate
PubChem CID24977767
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate
SMILESC=C(C)C1(OC(=O)OC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26O3/c1-11(2)15(18-13(16)17-6)9-7-12(8-10-15)14(3,4)5/h12H,1,7-10H2,2-6H3
InChIKeyCNBFTTWGGMTUGB-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate?
The IUPAC name of (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate (CID 24977767) is (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate.
What is the SMILES notation for (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate?
The canonical SMILES for (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate is C=C(C)C1(OC(=O)OC)CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate?
The InChIKey is CNBFTTWGGMTUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(2)15(18-13(16)17-6)9-7-12(8-10-15)14(3,4)5/h12H,1,7-10H2,2-6H3.
What are the key properties of (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate?
(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate has a molecular weight of 254.37 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate is sourced from PubChem (CID 24977767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).