(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate

C9H16O4 — CID 123199643

IUPAC(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate
SMILESC=CC(C)C(O)OC(=O)OC(C)C
InChIInChI=1S/C9H16O4/c1-5-7(4)8(10)13-9(11)12-6(2)3/h5-8,10H,1H2,2-4H3
InChIKeyHKUXMWHCIAXCNF-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.69
Rot. Bonds4

About (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate

(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate (PubChem CID 123199643) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate.

Molecular Properties

Compound Name(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate
PubChem CID123199643
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate
SMILESC=CC(C)C(O)OC(=O)OC(C)C
InChIInChI=1S/C9H16O4/c1-5-7(4)8(10)13-9(11)12-6(2)3/h5-8,10H,1H2,2-4H3
InChIKeyHKUXMWHCIAXCNF-UHFFFAOYSA-N
XLogP1.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate?
The IUPAC name of (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate (CID 123199643) is (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate.
What is the SMILES notation for (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate?
The canonical SMILES for (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate is C=CC(C)C(O)OC(=O)OC(C)C.
What is the InChIKey of (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate?
The InChIKey is HKUXMWHCIAXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-7(4)8(10)13-9(11)12-6(2)3/h5-8,10H,1H2,2-4H3.
What are the key properties of (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate?
(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate has a molecular weight of 188.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate is sourced from PubChem (CID 123199643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).