methyl (3-methylidenecyclohexen-1-yl) carbonate

C9H12O3 — CID 13440035

IUPACmethyl (3-methylidenecyclohexen-1-yl) carbonate
SMILESC=C1C=C(OC(=O)OC)CCC1
InChIInChI=1S/C9H12O3/c1-7-4-3-5-8(6-7)12-9(10)11-2/h6H,1,3-5H2,2H3
InChIKeyBAXPSIDIYUFSBA-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.39
Rot. Bonds1

About methyl (3-methylidenecyclohexen-1-yl) carbonate

methyl (3-methylidenecyclohexen-1-yl) carbonate (PubChem CID 13440035) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (3-methylidenecyclohexen-1-yl) carbonate.

Molecular Properties

Compound Namemethyl (3-methylidenecyclohexen-1-yl) carbonate
PubChem CID13440035
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (3-methylidenecyclohexen-1-yl) carbonate
SMILESC=C1C=C(OC(=O)OC)CCC1
InChIInChI=1S/C9H12O3/c1-7-4-3-5-8(6-7)12-9(10)11-2/h6H,1,3-5H2,2H3
InChIKeyBAXPSIDIYUFSBA-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3-methylidenecyclohexen-1-yl) carbonate?
The IUPAC name of methyl (3-methylidenecyclohexen-1-yl) carbonate (CID 13440035) is methyl (3-methylidenecyclohexen-1-yl) carbonate.
What is the SMILES notation for methyl (3-methylidenecyclohexen-1-yl) carbonate?
The canonical SMILES for methyl (3-methylidenecyclohexen-1-yl) carbonate is C=C1C=C(OC(=O)OC)CCC1.
What is the InChIKey of methyl (3-methylidenecyclohexen-1-yl) carbonate?
The InChIKey is BAXPSIDIYUFSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7-4-3-5-8(6-7)12-9(10)11-2/h6H,1,3-5H2,2H3.
What are the key properties of methyl (3-methylidenecyclohexen-1-yl) carbonate?
methyl (3-methylidenecyclohexen-1-yl) carbonate has a molecular weight of 168.19 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-methylidenecyclohexen-1-yl) carbonate is sourced from PubChem (CID 13440035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).