methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate

C9H14O3 — CID 10931855

IUPACmethyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate
SMILESC/C=C(C)/C=C/COC(=O)OC
InChIInChI=1S/C9H14O3/c1-4-8(2)6-5-7-12-9(10)11-3/h4-6H,7H2,1-3H3/b6-5+,8-4+
InChIKeyIODGJMURQCWOHP-PTFSRLPTSA-N
MW170.21 g/mol
LogP2.29
Rot. Bonds3

About methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate

methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate (PubChem CID 10931855) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate.

Molecular Properties

Compound Namemethyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate
PubChem CID10931855
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate
SMILESC/C=C(C)/C=C/COC(=O)OC
InChIInChI=1S/C9H14O3/c1-4-8(2)6-5-7-12-9(10)11-3/h4-6H,7H2,1-3H3/b6-5+,8-4+
InChIKeyIODGJMURQCWOHP-PTFSRLPTSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate?
The IUPAC name of methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate (CID 10931855) is methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate.
What is the SMILES notation for methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate?
The canonical SMILES for methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate is C/C=C(C)/C=C/COC(=O)OC.
What is the InChIKey of methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate?
The InChIKey is IODGJMURQCWOHP-PTFSRLPTSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(2)6-5-7-12-9(10)11-3/h4-6H,7H2,1-3H3/b6-5+,8-4+.
What are the key properties of methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate?
methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E,4E)-4-methylhexa-2,4-dienyl] carbonate is sourced from PubChem (CID 10931855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).