propan-2-yl 2-propan-2-yloxybut-3-enoate

C10H18O3 — CID 90912238

IUPACpropan-2-yl 2-propan-2-yloxybut-3-enoate
SMILESC=CC(OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C10H18O3/c1-6-9(12-7(2)3)10(11)13-8(4)5/h6-9H,1H2,2-5H3
InChIKeyAVNYXWHLZRKKEB-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds5

About propan-2-yl 2-propan-2-yloxybut-3-enoate

propan-2-yl 2-propan-2-yloxybut-3-enoate (PubChem CID 90912238) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is propan-2-yl 2-propan-2-yloxybut-3-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-propan-2-yloxybut-3-enoate
PubChem CID90912238
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namepropan-2-yl 2-propan-2-yloxybut-3-enoate
SMILESC=CC(OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C10H18O3/c1-6-9(12-7(2)3)10(11)13-8(4)5/h6-9H,1H2,2-5H3
InChIKeyAVNYXWHLZRKKEB-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
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 propan-2-yl 2-propan-2-yloxybut-3-enoate?
The IUPAC name of propan-2-yl 2-propan-2-yloxybut-3-enoate (CID 90912238) is propan-2-yl 2-propan-2-yloxybut-3-enoate.
What is the SMILES notation for propan-2-yl 2-propan-2-yloxybut-3-enoate?
The canonical SMILES for propan-2-yl 2-propan-2-yloxybut-3-enoate is C=CC(OC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-propan-2-yloxybut-3-enoate?
The InChIKey is AVNYXWHLZRKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-9(12-7(2)3)10(11)13-8(4)5/h6-9H,1H2,2-5H3.
What are the key properties of propan-2-yl 2-propan-2-yloxybut-3-enoate?
propan-2-yl 2-propan-2-yloxybut-3-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-propan-2-yloxybut-3-enoate is sourced from PubChem (CID 90912238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).