ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate

C14H22O3 — CID 103574622

IUPACethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate
SMILESC=C(CC)CC1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C14H22O3/c1-4-11(3)10-14(13(16)17-5-2)9-7-6-8-12(14)15/h3-10H2,1-2H3
InChIKeyQRLJGDRKQXHWHW-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds5

About ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 103574622) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate
PubChem CID103574622
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate
SMILESC=C(CC)CC1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C14H22O3/c1-4-11(3)10-14(13(16)17-5-2)9-7-6-8-12(14)15/h3-10H2,1-2H3
InChIKeyQRLJGDRKQXHWHW-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate (CID 103574622) is ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate is C=C(CC)CC1(C(=O)OCC)CCCCC1=O.
What is the InChIKey of ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is QRLJGDRKQXHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-11(3)10-14(13(16)17-5-2)9-7-6-8-12(14)15/h3-10H2,1-2H3.
What are the key properties of ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).