propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate

C13H24O2 — CID 88632004

IUPACpropan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate
SMILESCC(C(=O)OC(C)C)=C(C(C)C)C(C)C
InChIInChI=1S/C13H24O2/c1-8(2)12(9(3)4)11(7)13(14)15-10(5)6/h8-10H,1-7H3
InChIKeyFLAUUDGSIRSBTJ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds4

About propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate

propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate (PubChem CID 88632004) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate
PubChem CID88632004
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namepropan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate
SMILESCC(C(=O)OC(C)C)=C(C(C)C)C(C)C
InChIInChI=1S/C13H24O2/c1-8(2)12(9(3)4)11(7)13(14)15-10(5)6/h8-10H,1-7H3
InChIKeyFLAUUDGSIRSBTJ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate?
The IUPAC name of propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate (CID 88632004) is propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate is CC(C(=O)OC(C)C)=C(C(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate?
The InChIKey is FLAUUDGSIRSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-8(2)12(9(3)4)11(7)13(14)15-10(5)6/h8-10H,1-7H3.
What are the key properties of propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate?
propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate is sourced from PubChem (CID 88632004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).