methyl [(3S)-5-methylhex-1-en-3-yl] carbonate

C9H16O3 — CID 102073385

IUPACmethyl [(3S)-5-methylhex-1-en-3-yl] carbonate
SMILESC=C[C@H](CC(C)C)OC(=O)OC
InChIInChI=1S/C9H16O3/c1-5-8(6-7(2)3)12-9(10)11-4/h5,7-8H,1,6H2,2-4H3/t8-/m1/s1
InChIKeyQJKYFZOPUCJOMY-MRVPVSSYSA-N
MW172.22 g/mol
LogP2.37
Rot. Bonds4

About methyl [(3S)-5-methylhex-1-en-3-yl] carbonate

methyl [(3S)-5-methylhex-1-en-3-yl] carbonate (PubChem CID 102073385) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl [(3S)-5-methylhex-1-en-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [(3S)-5-methylhex-1-en-3-yl] carbonate
PubChem CID102073385
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl [(3S)-5-methylhex-1-en-3-yl] carbonate
SMILESC=C[C@H](CC(C)C)OC(=O)OC
InChIInChI=1S/C9H16O3/c1-5-8(6-7(2)3)12-9(10)11-4/h5,7-8H,1,6H2,2-4H3/t8-/m1/s1
InChIKeyQJKYFZOPUCJOMY-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl [(3S)-5-methylhex-1-en-3-yl] carbonate?
The IUPAC name of methyl [(3S)-5-methylhex-1-en-3-yl] carbonate (CID 102073385) is methyl [(3S)-5-methylhex-1-en-3-yl] carbonate.
What is the SMILES notation for methyl [(3S)-5-methylhex-1-en-3-yl] carbonate?
The canonical SMILES for methyl [(3S)-5-methylhex-1-en-3-yl] carbonate is C=C[C@H](CC(C)C)OC(=O)OC.
What is the InChIKey of methyl [(3S)-5-methylhex-1-en-3-yl] carbonate?
The InChIKey is QJKYFZOPUCJOMY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-8(6-7(2)3)12-9(10)11-4/h5,7-8H,1,6H2,2-4H3/t8-/m1/s1.
What are the key properties of methyl [(3S)-5-methylhex-1-en-3-yl] carbonate?
methyl [(3S)-5-methylhex-1-en-3-yl] 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 methyl [(3S)-5-methylhex-1-en-3-yl] carbonate is sourced from PubChem (CID 102073385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).