methyl 4-methylidenecyclohexane-1-carboxylate

C9H14O2 — CID 10796960

IUPACmethyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OC)CC1
InChIInChI=1S/C9H14O2/c1-7-3-5-8(6-4-7)9(10)11-2/h8H,1,3-6H2,2H3
InChIKeySYRKANZKKKAWNJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds1

About methyl 4-methylidenecyclohexane-1-carboxylate

methyl 4-methylidenecyclohexane-1-carboxylate (PubChem CID 10796960) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylidenecyclohexane-1-carboxylate
PubChem CID10796960
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OC)CC1
InChIInChI=1S/C9H14O2/c1-7-3-5-8(6-4-7)9(10)11-2/h8H,1,3-6H2,2H3
InChIKeySYRKANZKKKAWNJ-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methylidenecyclohexane-1-carboxylate (CID 10796960) is methyl 4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methylidenecyclohexane-1-carboxylate is C=C1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-methylidenecyclohexane-1-carboxylate?
The InChIKey is SYRKANZKKKAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-3-5-8(6-4-7)9(10)11-2/h8H,1,3-6H2,2H3.
What are the key properties of methyl 4-methylidenecyclohexane-1-carboxylate?
methyl 4-methylidenecyclohexane-1-carboxylate has a molecular weight of 154.21 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 10796960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).