ethyl 3-methylidenecyclohexane-1-carboxylate

C10H16O2 — CID 11819423

IUPACethyl 3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCC)C1
InChIInChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h9H,2-7H2,1H3
InChIKeyPUAQSZGMCOZNIZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds2

About ethyl 3-methylidenecyclohexane-1-carboxylate

ethyl 3-methylidenecyclohexane-1-carboxylate (PubChem CID 11819423) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl 3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidenecyclohexane-1-carboxylate
PubChem CID11819423
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl 3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCC)C1
InChIInChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h9H,2-7H2,1H3
InChIKeyPUAQSZGMCOZNIZ-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
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 ethyl 3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-methylidenecyclohexane-1-carboxylate (CID 11819423) is ethyl 3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-methylidenecyclohexane-1-carboxylate is C=C1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-methylidenecyclohexane-1-carboxylate?
The InChIKey is PUAQSZGMCOZNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h9H,2-7H2,1H3.
What are the key properties of ethyl 3-methylidenecyclohexane-1-carboxylate?
ethyl 3-methylidenecyclohexane-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 11819423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).