ethyl [(E)-4-methylpent-2-enyl] carbonate

C9H16O3 — CID 101429850

IUPACethyl [(E)-4-methylpent-2-enyl] carbonate
SMILESCCOC(=O)OC/C=C/C(C)C
InChIInChI=1S/C9H16O3/c1-4-11-9(10)12-7-5-6-8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyKVSSACGGQGBMSN-AATRIKPKSA-N
MW172.22 g/mol
LogP2.37
Rot. Bonds4

About ethyl [(E)-4-methylpent-2-enyl] carbonate

ethyl [(E)-4-methylpent-2-enyl] carbonate (PubChem CID 101429850) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl [(E)-4-methylpent-2-enyl] carbonate.

Molecular Properties

Compound Nameethyl [(E)-4-methylpent-2-enyl] carbonate
PubChem CID101429850
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl [(E)-4-methylpent-2-enyl] carbonate
SMILESCCOC(=O)OC/C=C/C(C)C
InChIInChI=1S/C9H16O3/c1-4-11-9(10)12-7-5-6-8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyKVSSACGGQGBMSN-AATRIKPKSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [(E)-4-methylpent-2-enyl] carbonate
CID 101385228
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
ethyl 2-oxoethyl carbonate
CID 87169722
[(E)-3-ethoxycarbonyloxyprop-1-enyl]-trifluoroboranuide
CID 56954905
CID 175796855
CID 175796855
acetylene;diethyl carbonate
CID 87073597
magnesium;diethyl carbonate;hydride
CID 173249173
2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate
CID 159337789
2-O-[(E)-4,4-difluorobut-2-enyl] 1-O-ethyl oxalate
CID 155640780
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate
CID 10686708
diethyl carbonate;ethane-1,2-diol
CID 19764063

Frequently Asked Questions

What is the IUPAC name of ethyl [(E)-4-methylpent-2-enyl] carbonate?
The IUPAC name of ethyl [(E)-4-methylpent-2-enyl] carbonate (CID 101429850) is ethyl [(E)-4-methylpent-2-enyl] carbonate.
What is the SMILES notation for ethyl [(E)-4-methylpent-2-enyl] carbonate?
The canonical SMILES for ethyl [(E)-4-methylpent-2-enyl] carbonate is CCOC(=O)OC/C=C/C(C)C.
What is the InChIKey of ethyl [(E)-4-methylpent-2-enyl] carbonate?
The InChIKey is KVSSACGGQGBMSN-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-11-9(10)12-7-5-6-8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+.
What are the key properties of ethyl [(E)-4-methylpent-2-enyl] carbonate?
ethyl [(E)-4-methylpent-2-enyl] carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(E)-4-methylpent-2-enyl] carbonate is sourced from PubChem (CID 101429850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).