ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate

C16H26O3 — CID 139425396

IUPACethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate
SMILESC=C1CC(=O)CC(CCC)(CCC)C1C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-8-16(9-6-2)11-13(17)10-12(4)14(16)15(18)19-7-3/h14H,4-11H2,1-3H3
InChIKeyDPFYDSRCFUTPBH-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds6

About ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate

ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate (PubChem CID 139425396) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate
PubChem CID139425396
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate
SMILESC=C1CC(=O)CC(CCC)(CCC)C1C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-8-16(9-6-2)11-13(17)10-12(4)14(16)15(18)19-7-3/h14H,4-11H2,1-3H3
InChIKeyDPFYDSRCFUTPBH-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate (CID 139425396) is ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate is C=C1CC(=O)CC(CCC)(CCC)C1C(=O)OCC.
What is the InChIKey of ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate?
The InChIKey is DPFYDSRCFUTPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-8-16(9-6-2)11-13(17)10-12(4)14(16)15(18)19-7-3/h14H,4-11H2,1-3H3.
What are the key properties of ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate?
ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate is sourced from PubChem (CID 139425396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).