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

C8H12O3 — CID 13440039

IUPACmethyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate
SMILESC=C(C)/C=C(\C)OC(=O)OC
InChIInChI=1S/C8H12O3/c1-6(2)5-7(3)11-8(9)10-4/h5H,1H2,2-4H3/b7-5+
InChIKeyTXMNCIWULBFZIC-FNORWQNLSA-N
MW156.18 g/mol
LogP2.25
Rot. Bonds2

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

methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate (PubChem CID 13440039) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate
PubChem CID13440039
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate
SMILESC=C(C)/C=C(\C)OC(=O)OC
InChIInChI=1S/C8H12O3/c1-6(2)5-7(3)11-8(9)10-4/h5H,1H2,2-4H3/b7-5+
InChIKeyTXMNCIWULBFZIC-FNORWQNLSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-dien-2-yl] carbonate?
The IUPAC name of methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate (CID 13440039) is methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate.
What is the SMILES notation for methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate?
The canonical SMILES for methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate is C=C(C)/C=C(\C)OC(=O)OC.
What is the InChIKey of methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate?
The InChIKey is TXMNCIWULBFZIC-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(2)5-7(3)11-8(9)10-4/h5H,1H2,2-4H3/b7-5+.
What are the key properties of methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate?
methyl [(2E)-4-methylpenta-2,4-dien-2-yl] carbonate has a molecular weight of 156.18 g/mol, XLogP of 2.25, 2 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-dien-2-yl] carbonate is sourced from PubChem (CID 13440039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).