(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate

C14H24O3 — CID 70548357

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C14H24O3/c1-5-9-16-13(15)17-12-7-6-8-14(4,10-12)11(2)3/h5,11-12H,1,6-10H2,2-4H3
InChIKeyXOTRWNTZAMCKKQ-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.93
Rot. Bonds4

About (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate

(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate (PubChem CID 70548357) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate
PubChem CID70548357
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C14H24O3/c1-5-9-16-13(15)17-12-7-6-8-14(4,10-12)11(2)3/h5,11-12H,1,6-10H2,2-4H3
InChIKeyXOTRWNTZAMCKKQ-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.93
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 (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate (CID 70548357) is (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate is C=CCOC(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate?
The InChIKey is XOTRWNTZAMCKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-9-16-13(15)17-12-7-6-8-14(4,10-12)11(2)3/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate?
(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate has a molecular weight of 240.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enyl carbonate is sourced from PubChem (CID 70548357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).