methyl (4-methylcyclohex-3-en-1-yl) carbonate

C9H14O3 — CID 19901992

IUPACmethyl (4-methylcyclohex-3-en-1-yl) carbonate
SMILESCOC(=O)OC1CC=C(C)CC1
InChIInChI=1S/C9H14O3/c1-7-3-5-8(6-4-7)12-9(10)11-2/h3,8H,4-6H2,1-2H3
InChIKeySHTHHYVXYNWTFJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.27
Rot. Bonds1

About methyl (4-methylcyclohex-3-en-1-yl) carbonate

methyl (4-methylcyclohex-3-en-1-yl) carbonate (PubChem CID 19901992) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (4-methylcyclohex-3-en-1-yl) carbonate.

Molecular Properties

Compound Namemethyl (4-methylcyclohex-3-en-1-yl) carbonate
PubChem CID19901992
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (4-methylcyclohex-3-en-1-yl) carbonate
SMILESCOC(=O)OC1CC=C(C)CC1
InChIInChI=1S/C9H14O3/c1-7-3-5-8(6-4-7)12-9(10)11-2/h3,8H,4-6H2,1-2H3
InChIKeySHTHHYVXYNWTFJ-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.27
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 (4-methylcyclohex-3-en-1-yl) carbonate?
The IUPAC name of methyl (4-methylcyclohex-3-en-1-yl) carbonate (CID 19901992) is methyl (4-methylcyclohex-3-en-1-yl) carbonate.
What is the SMILES notation for methyl (4-methylcyclohex-3-en-1-yl) carbonate?
The canonical SMILES for methyl (4-methylcyclohex-3-en-1-yl) carbonate is COC(=O)OC1CC=C(C)CC1.
What is the InChIKey of methyl (4-methylcyclohex-3-en-1-yl) carbonate?
The InChIKey is SHTHHYVXYNWTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7-3-5-8(6-4-7)12-9(10)11-2/h3,8H,4-6H2,1-2H3.
What are the key properties of methyl (4-methylcyclohex-3-en-1-yl) carbonate?
methyl (4-methylcyclohex-3-en-1-yl) carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-methylcyclohex-3-en-1-yl) carbonate is sourced from PubChem (CID 19901992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).