ethyl 2-propan-2-ylpent-4-enoate

C10H18O2 — CID 13246109

IUPACethyl 2-propan-2-ylpent-4-enoate
SMILESC=CCC(C(=O)OCC)C(C)C
InChIInChI=1S/C10H18O2/c1-5-7-9(8(3)4)10(11)12-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeySBLNFKQDODKUDA-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds5

About ethyl 2-propan-2-ylpent-4-enoate

ethyl 2-propan-2-ylpent-4-enoate (PubChem CID 13246109) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-propan-2-ylpent-4-enoate
PubChem CID13246109
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 2-propan-2-ylpent-4-enoate
SMILESC=CCC(C(=O)OCC)C(C)C
InChIInChI=1S/C10H18O2/c1-5-7-9(8(3)4)10(11)12-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeySBLNFKQDODKUDA-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 2-propan-2-ylpent-4-enoate?
The IUPAC name of ethyl 2-propan-2-ylpent-4-enoate (CID 13246109) is ethyl 2-propan-2-ylpent-4-enoate.
What is the SMILES notation for ethyl 2-propan-2-ylpent-4-enoate?
The canonical SMILES for ethyl 2-propan-2-ylpent-4-enoate is C=CCC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-propan-2-ylpent-4-enoate?
The InChIKey is SBLNFKQDODKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-9(8(3)4)10(11)12-6-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2-propan-2-ylpent-4-enoate?
ethyl 2-propan-2-ylpent-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 13246109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).