propan-2-yl (E)-7-methyloct-4-enoate

C12H22O2 — CID 164576917

IUPACpropan-2-yl (E)-7-methyloct-4-enoate
SMILESCC(C)C/C=C/CCC(=O)OC(C)C
InChIInChI=1S/C12H22O2/c1-10(2)8-6-5-7-9-12(13)14-11(3)4/h5-6,10-11H,7-9H2,1-4H3/b6-5+
InChIKeyZBHJLDJEYOQORO-AATRIKPKSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About propan-2-yl (E)-7-methyloct-4-enoate

propan-2-yl (E)-7-methyloct-4-enoate (PubChem CID 164576917) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is propan-2-yl (E)-7-methyloct-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-methyloct-4-enoate
PubChem CID164576917
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namepropan-2-yl (E)-7-methyloct-4-enoate
SMILESCC(C)C/C=C/CCC(=O)OC(C)C
InChIInChI=1S/C12H22O2/c1-10(2)8-6-5-7-9-12(13)14-11(3)4/h5-6,10-11H,7-9H2,1-4H3/b6-5+
InChIKeyZBHJLDJEYOQORO-AATRIKPKSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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 propan-2-yl (E)-7-methyloct-4-enoate?
The IUPAC name of propan-2-yl (E)-7-methyloct-4-enoate (CID 164576917) is propan-2-yl (E)-7-methyloct-4-enoate.
What is the SMILES notation for propan-2-yl (E)-7-methyloct-4-enoate?
The canonical SMILES for propan-2-yl (E)-7-methyloct-4-enoate is CC(C)C/C=C/CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-7-methyloct-4-enoate?
The InChIKey is ZBHJLDJEYOQORO-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)8-6-5-7-9-12(13)14-11(3)4/h5-6,10-11H,7-9H2,1-4H3/b6-5+.
What are the key properties of propan-2-yl (E)-7-methyloct-4-enoate?
propan-2-yl (E)-7-methyloct-4-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-methyloct-4-enoate is sourced from PubChem (CID 164576917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).