methyl 2-(2-propan-2-ylidenecyclohexyl)acetate

C12H20O2 — CID 13291569

IUPACmethyl 2-(2-propan-2-ylidenecyclohexyl)acetate
SMILESCOC(=O)CC1CCCCC1=C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)11-7-5-4-6-10(11)8-12(13)14-3/h10H,4-8H2,1-3H3
InChIKeyNEKVHVILTDHGGB-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About methyl 2-(2-propan-2-ylidenecyclohexyl)acetate

methyl 2-(2-propan-2-ylidenecyclohexyl)acetate (PubChem CID 13291569) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 2-(2-propan-2-ylidenecyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-propan-2-ylidenecyclohexyl)acetate
PubChem CID13291569
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 2-(2-propan-2-ylidenecyclohexyl)acetate
SMILESCOC(=O)CC1CCCCC1=C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)11-7-5-4-6-10(11)8-12(13)14-3/h10H,4-8H2,1-3H3
InChIKeyNEKVHVILTDHGGB-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
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 2-(2-propan-2-ylidenecyclohexyl)acetate?
The IUPAC name of methyl 2-(2-propan-2-ylidenecyclohexyl)acetate (CID 13291569) is methyl 2-(2-propan-2-ylidenecyclohexyl)acetate.
What is the SMILES notation for methyl 2-(2-propan-2-ylidenecyclohexyl)acetate?
The canonical SMILES for methyl 2-(2-propan-2-ylidenecyclohexyl)acetate is COC(=O)CC1CCCCC1=C(C)C.
What is the InChIKey of methyl 2-(2-propan-2-ylidenecyclohexyl)acetate?
The InChIKey is NEKVHVILTDHGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)11-7-5-4-6-10(11)8-12(13)14-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 2-(2-propan-2-ylidenecyclohexyl)acetate?
methyl 2-(2-propan-2-ylidenecyclohexyl)acetate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-propan-2-ylidenecyclohexyl)acetate is sourced from PubChem (CID 13291569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).