2-methylpropyl oct-7-enoate

C12H22O2 — CID 71334542

IUPAC2-methylpropyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCC(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h4,11H,1,5-10H2,2-3H3
InChIKeyVXCSHKJRSMDDCU-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds8

About 2-methylpropyl oct-7-enoate

2-methylpropyl oct-7-enoate (PubChem CID 71334542) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methylpropyl oct-7-enoate.

Molecular Properties

Compound Name2-methylpropyl oct-7-enoate
PubChem CID71334542
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methylpropyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCC(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h4,11H,1,5-10H2,2-3H3
InChIKeyVXCSHKJRSMDDCU-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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 2-methylpropyl oct-7-enoate?
The IUPAC name of 2-methylpropyl oct-7-enoate (CID 71334542) is 2-methylpropyl oct-7-enoate.
What is the SMILES notation for 2-methylpropyl oct-7-enoate?
The canonical SMILES for 2-methylpropyl oct-7-enoate is C=CCCCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl oct-7-enoate?
The InChIKey is VXCSHKJRSMDDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of 2-methylpropyl oct-7-enoate?
2-methylpropyl oct-7-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl oct-7-enoate is sourced from PubChem (CID 71334542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).