oct-1-en-3-yl 2-methylpropanoate

C12H22O2 — CID 3022986

IUPACoct-1-en-3-yl 2-methylpropanoate
SMILESC=CC(CCCCC)OC(=O)C(C)C
InChIInChI=1S/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyDLKDRQIDXHAWNK-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About oct-1-en-3-yl 2-methylpropanoate

oct-1-en-3-yl 2-methylpropanoate (PubChem CID 3022986) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is oct-1-en-3-yl 2-methylpropanoate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2-methylpropanoate
PubChem CID3022986
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameoct-1-en-3-yl 2-methylpropanoate
SMILESC=CC(CCCCC)OC(=O)C(C)C
InChIInChI=1S/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyDLKDRQIDXHAWNK-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl 2-methylpropanoate?
The IUPAC name of oct-1-en-3-yl 2-methylpropanoate (CID 3022986) is oct-1-en-3-yl 2-methylpropanoate.
What is the SMILES notation for oct-1-en-3-yl 2-methylpropanoate?
The canonical SMILES for oct-1-en-3-yl 2-methylpropanoate is C=CC(CCCCC)OC(=O)C(C)C.
What is the InChIKey of oct-1-en-3-yl 2-methylpropanoate?
The InChIKey is DLKDRQIDXHAWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3.
What are the key properties of oct-1-en-3-yl 2-methylpropanoate?
oct-1-en-3-yl 2-methylpropanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl 2-methylpropanoate is sourced from PubChem (CID 3022986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).