[(E)-3-methylpent-3-enyl] formate

C7H12O2 — CID 6441355

IUPAC[(E)-3-methylpent-3-enyl] formate
SMILESC/C=C(\C)CCOC=O
InChIInChI=1S/C7H12O2/c1-3-7(2)4-5-9-6-8/h3,6H,4-5H2,1-2H3/b7-3+
InChIKeyMVEQBILLHRZAJK-XVNBXDOJSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About [(E)-3-methylpent-3-enyl] formate

[(E)-3-methylpent-3-enyl] formate (PubChem CID 6441355) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is [(E)-3-methylpent-3-enyl] formate.

Molecular Properties

Compound Name[(E)-3-methylpent-3-enyl] formate
PubChem CID6441355
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name[(E)-3-methylpent-3-enyl] formate
SMILESC/C=C(\C)CCOC=O
InChIInChI=1S/C7H12O2/c1-3-7(2)4-5-9-6-8/h3,6H,4-5H2,1-2H3/b7-3+
InChIKeyMVEQBILLHRZAJK-XVNBXDOJSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
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 [(E)-3-methylpent-3-enyl] formate?
The IUPAC name of [(E)-3-methylpent-3-enyl] formate (CID 6441355) is [(E)-3-methylpent-3-enyl] formate.
What is the SMILES notation for [(E)-3-methylpent-3-enyl] formate?
The canonical SMILES for [(E)-3-methylpent-3-enyl] formate is C/C=C(\C)CCOC=O.
What is the InChIKey of [(E)-3-methylpent-3-enyl] formate?
The InChIKey is MVEQBILLHRZAJK-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6-8/h3,6H,4-5H2,1-2H3/b7-3+.
What are the key properties of [(E)-3-methylpent-3-enyl] formate?
[(E)-3-methylpent-3-enyl] formate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylpent-3-enyl] formate is sourced from PubChem (CID 6441355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).