bis[(E)-hex-3-en-3-yl] carbonate

C13H22O3 — CID 87144332

IUPACbis[(E)-hex-3-en-3-yl] carbonate
SMILESCC/C=C(\CC)OC(=O)O/C(=C/CC)CC
InChIInChI=1S/C13H22O3/c1-5-9-11(7-3)15-13(14)16-12(8-4)10-6-2/h9-10H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyDZHWZDCKPQSGSE-WGDLNXRISA-N
MW226.32 g/mol
LogP4.55
Rot. Bonds6

About bis[(E)-hex-3-en-3-yl] carbonate

bis[(E)-hex-3-en-3-yl] carbonate (PubChem CID 87144332) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is bis[(E)-hex-3-en-3-yl] carbonate.

Molecular Properties

Compound Namebis[(E)-hex-3-en-3-yl] carbonate
PubChem CID87144332
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namebis[(E)-hex-3-en-3-yl] carbonate
SMILESCC/C=C(\CC)OC(=O)O/C(=C/CC)CC
InChIInChI=1S/C13H22O3/c1-5-9-11(7-3)15-13(14)16-12(8-4)10-6-2/h9-10H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyDZHWZDCKPQSGSE-WGDLNXRISA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-hex-3-en-3-yl] carbonate?
The IUPAC name of bis[(E)-hex-3-en-3-yl] carbonate (CID 87144332) is bis[(E)-hex-3-en-3-yl] carbonate.
What is the SMILES notation for bis[(E)-hex-3-en-3-yl] carbonate?
The canonical SMILES for bis[(E)-hex-3-en-3-yl] carbonate is CC/C=C(\CC)OC(=O)O/C(=C/CC)CC.
What is the InChIKey of bis[(E)-hex-3-en-3-yl] carbonate?
The InChIKey is DZHWZDCKPQSGSE-WGDLNXRISA-N. The full InChI is InChI=1S/C13H22O3/c1-5-9-11(7-3)15-13(14)16-12(8-4)10-6-2/h9-10H,5-8H2,1-4H3/b11-9+,12-10+.
What are the key properties of bis[(E)-hex-3-en-3-yl] carbonate?
bis[(E)-hex-3-en-3-yl] carbonate has a molecular weight of 226.32 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-hex-3-en-3-yl] carbonate is sourced from PubChem (CID 87144332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).