2-methylbut-3-en-2-yl propan-2-yl carbonate

C9H16O3 — CID 135023853

IUPAC2-methylbut-3-en-2-yl propan-2-yl carbonate
SMILESC=CC(C)(C)OC(=O)OC(C)C
InChIInChI=1S/C9H16O3/c1-6-9(4,5)12-8(10)11-7(2)3/h6-7H,1H2,2-5H3
InChIKeyCWPVAYUXWQPQJL-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.51
Rot. Bonds3

About 2-methylbut-3-en-2-yl propan-2-yl carbonate

2-methylbut-3-en-2-yl propan-2-yl carbonate (PubChem CID 135023853) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl propan-2-yl carbonate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl propan-2-yl carbonate
PubChem CID135023853
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-methylbut-3-en-2-yl propan-2-yl carbonate
SMILESC=CC(C)(C)OC(=O)OC(C)C
InChIInChI=1S/C9H16O3/c1-6-9(4,5)12-8(10)11-7(2)3/h6-7H,1H2,2-5H3
InChIKeyCWPVAYUXWQPQJL-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.51
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-methylbut-3-en-2-yl propan-2-yl carbonate?
The IUPAC name of 2-methylbut-3-en-2-yl propan-2-yl carbonate (CID 135023853) is 2-methylbut-3-en-2-yl propan-2-yl carbonate.
What is the SMILES notation for 2-methylbut-3-en-2-yl propan-2-yl carbonate?
The canonical SMILES for 2-methylbut-3-en-2-yl propan-2-yl carbonate is C=CC(C)(C)OC(=O)OC(C)C.
What is the InChIKey of 2-methylbut-3-en-2-yl propan-2-yl carbonate?
The InChIKey is CWPVAYUXWQPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-9(4,5)12-8(10)11-7(2)3/h6-7H,1H2,2-5H3.
What are the key properties of 2-methylbut-3-en-2-yl propan-2-yl carbonate?
2-methylbut-3-en-2-yl propan-2-yl carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl propan-2-yl carbonate is sourced from PubChem (CID 135023853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).