but-3-enyl heptyl carbonate

C12H22O3 — CID 91692383

IUPACbut-3-enyl heptyl carbonate
SMILESC=CCCOC(=O)OCCCCCCC
InChIInChI=1S/C12H22O3/c1-3-5-7-8-9-11-15-12(13)14-10-6-4-2/h4H,2-3,5-11H2,1H3
InChIKeyMAINAQRDASKZOW-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.69
Rot. Bonds9

About but-3-enyl heptyl carbonate

but-3-enyl heptyl carbonate (PubChem CID 91692383) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is but-3-enyl heptyl carbonate.

Molecular Properties

Compound Namebut-3-enyl heptyl carbonate
PubChem CID91692383
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namebut-3-enyl heptyl carbonate
SMILESC=CCCOC(=O)OCCCCCCC
InChIInChI=1S/C12H22O3/c1-3-5-7-8-9-11-15-12(13)14-10-6-4-2/h4H,2-3,5-11H2,1H3
InChIKeyMAINAQRDASKZOW-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-3-enyl heptyl 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 but-3-enyl heptyl carbonate?
The IUPAC name of but-3-enyl heptyl carbonate (CID 91692383) is but-3-enyl heptyl carbonate.
What is the SMILES notation for but-3-enyl heptyl carbonate?
The canonical SMILES for but-3-enyl heptyl carbonate is C=CCCOC(=O)OCCCCCCC.
What is the InChIKey of but-3-enyl heptyl carbonate?
The InChIKey is MAINAQRDASKZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-7-8-9-11-15-12(13)14-10-6-4-2/h4H,2-3,5-11H2,1H3.
What are the key properties of but-3-enyl heptyl carbonate?
but-3-enyl heptyl carbonate has a molecular weight of 214.30 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl heptyl carbonate is sourced from PubChem (CID 91692383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).