[(E)-hept-4-en-3-yl] methyl carbonate

C9H16O3 — CID 11062874

IUPAC[(E)-hept-4-en-3-yl] methyl carbonate
SMILESCC/C=C/C(CC)OC(=O)OC
InChIInChI=1S/C9H16O3/c1-4-6-7-8(5-2)12-9(10)11-3/h6-8H,4-5H2,1-3H3/b7-6+
InChIKeyAUZDLHOKAMZBFX-VOTSOKGWSA-N
MW172.22 g/mol
LogP2.51
Rot. Bonds4

About [(E)-hept-4-en-3-yl] methyl carbonate

[(E)-hept-4-en-3-yl] methyl carbonate (PubChem CID 11062874) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(E)-hept-4-en-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(E)-hept-4-en-3-yl] methyl carbonate
PubChem CID11062874
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(E)-hept-4-en-3-yl] methyl carbonate
SMILESCC/C=C/C(CC)OC(=O)OC
InChIInChI=1S/C9H16O3/c1-4-6-7-8(5-2)12-9(10)11-3/h6-8H,4-5H2,1-3H3/b7-6+
InChIKeyAUZDLHOKAMZBFX-VOTSOKGWSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-hept-4-en-3-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-hept-4-en-3-yl] methyl carbonate?
The IUPAC name of [(E)-hept-4-en-3-yl] methyl carbonate (CID 11062874) is [(E)-hept-4-en-3-yl] methyl carbonate.
What is the SMILES notation for [(E)-hept-4-en-3-yl] methyl carbonate?
The canonical SMILES for [(E)-hept-4-en-3-yl] methyl carbonate is CC/C=C/C(CC)OC(=O)OC.
What is the InChIKey of [(E)-hept-4-en-3-yl] methyl carbonate?
The InChIKey is AUZDLHOKAMZBFX-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6-7-8(5-2)12-9(10)11-3/h6-8H,4-5H2,1-3H3/b7-6+.
What are the key properties of [(E)-hept-4-en-3-yl] methyl carbonate?
[(E)-hept-4-en-3-yl] methyl carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-4-en-3-yl] methyl carbonate is sourced from PubChem (CID 11062874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).