(2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate

C14H22O3 — CID 101361397

IUPAC(2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(C(C)(C)C)CCCC1
InChIInChI=1S/C14H22O3/c1-5-10-16-13(15)17-12-9-7-6-8-11(12)14(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyAEJRJBFCONIFPR-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.20
Rot. Bonds3

About (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate

(2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate (PubChem CID 101361397) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate.

Molecular Properties

Compound Name(2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate
PubChem CID101361397
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(C(C)(C)C)CCCC1
InChIInChI=1S/C14H22O3/c1-5-10-16-13(15)17-12-9-7-6-8-11(12)14(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyAEJRJBFCONIFPR-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.20
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 (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate?
The IUPAC name of (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate (CID 101361397) is (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate.
What is the SMILES notation for (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate?
The canonical SMILES for (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate is C=CCOC(=O)OC1=C(C(C)(C)C)CCCC1.
What is the InChIKey of (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate?
The InChIKey is AEJRJBFCONIFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-10-16-13(15)17-12-9-7-6-8-11(12)14(2,3)4/h5H,1,6-10H2,2-4H3.
What are the key properties of (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate?
(2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate has a molecular weight of 238.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate is sourced from PubChem (CID 101361397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).