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

C8H12O3 — CID 22986742

IUPACmethyl [(2E)-4-methylpenta-2,4-dienyl] carbonate
SMILESC=C(C)/C=C/COC(=O)OC
InChIInChI=1S/C8H12O3/c1-7(2)5-4-6-11-8(9)10-3/h4-5H,1,6H2,2-3H3/b5-4+
InChIKeyJUMNLBRCNIBQEO-SNAWJCMRSA-N
MW156.18 g/mol
LogP1.90
Rot. Bonds3

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

methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate (PubChem CID 22986742) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate.

Molecular Properties

Compound Namemethyl [(2E)-4-methylpenta-2,4-dienyl] carbonate
PubChem CID22986742
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl [(2E)-4-methylpenta-2,4-dienyl] carbonate
SMILESC=C(C)/C=C/COC(=O)OC
InChIInChI=1S/C8H12O3/c1-7(2)5-4-6-11-8(9)10-3/h4-5H,1,6H2,2-3H3/b5-4+
InChIKeyJUMNLBRCNIBQEO-SNAWJCMRSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.90
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)-4-methylpenta-2,4-dienyl] carbonate?
The IUPAC name of methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate (CID 22986742) is methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate.
What is the SMILES notation for methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate?
The canonical SMILES for methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate is C=C(C)/C=C/COC(=O)OC.
What is the InChIKey of methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate?
The InChIKey is JUMNLBRCNIBQEO-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O3/c1-7(2)5-4-6-11-8(9)10-3/h4-5H,1,6H2,2-3H3/b5-4+.
What are the key properties of methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate?
methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate has a molecular weight of 156.18 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E)-4-methylpenta-2,4-dienyl] carbonate is sourced from PubChem (CID 22986742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).