3-methylpent-4-enyl formate

C7H12O2 — CID 54050128

IUPAC3-methylpent-4-enyl formate
SMILESC=CC(C)CCOC=O
InChIInChI=1S/C7H12O2/c1-3-7(2)4-5-9-6-8/h3,6-7H,1,4-5H2,2H3
InChIKeyOXQNUORSNJHTDK-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.37
Rot. Bonds5

About 3-methylpent-4-enyl formate

3-methylpent-4-enyl formate (PubChem CID 54050128) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-methylpent-4-enyl formate.

Molecular Properties

Compound Name3-methylpent-4-enyl formate
PubChem CID54050128
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-methylpent-4-enyl formate
SMILESC=CC(C)CCOC=O
InChIInChI=1S/C7H12O2/c1-3-7(2)4-5-9-6-8/h3,6-7H,1,4-5H2,2H3
InChIKeyOXQNUORSNJHTDK-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-methylpent-4-enyl formate?
The IUPAC name of 3-methylpent-4-enyl formate (CID 54050128) is 3-methylpent-4-enyl formate.
What is the SMILES notation for 3-methylpent-4-enyl formate?
The canonical SMILES for 3-methylpent-4-enyl formate is C=CC(C)CCOC=O.
What is the InChIKey of 3-methylpent-4-enyl formate?
The InChIKey is OXQNUORSNJHTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6-8/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 3-methylpent-4-enyl formate?
3-methylpent-4-enyl formate has a molecular weight of 128.17 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-4-enyl formate is sourced from PubChem (CID 54050128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).