methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate

C12H20O2 — CID 170115210

IUPACmethyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate
SMILESC=C1CC(C)CC(CCC(=O)OC)C1
InChIInChI=1S/C12H20O2/c1-9-6-10(2)8-11(7-9)4-5-12(13)14-3/h10-11H,1,4-8H2,2-3H3
InChIKeyRSOSGQNETJWBSA-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate

methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate (PubChem CID 170115210) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate
PubChem CID170115210
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate
SMILESC=C1CC(C)CC(CCC(=O)OC)C1
InChIInChI=1S/C12H20O2/c1-9-6-10(2)8-11(7-9)4-5-12(13)14-3/h10-11H,1,4-8H2,2-3H3
InChIKeyRSOSGQNETJWBSA-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
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 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
The IUPAC name of methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate (CID 170115210) is methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate.
What is the SMILES notation for methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
The canonical SMILES for methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate is C=C1CC(C)CC(CCC(=O)OC)C1.
What is the InChIKey of methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
The InChIKey is RSOSGQNETJWBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-6-10(2)8-11(7-9)4-5-12(13)14-3/h10-11H,1,4-8H2,2-3H3.
What are the key properties of methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate is sourced from PubChem (CID 170115210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).