ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate

C16H26O3 — CID 102243752

IUPACethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
SMILESC=C1C(C)(C)CCC[C@]1(C)CC(=O)CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-19-14(18)10-13(17)11-16(5)9-7-8-15(3,4)12(16)2/h2,6-11H2,1,3-5H3/t16-/m1/s1
InChIKeyQBUOYYFITAQSCG-MRXNPFEDSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate

ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate (PubChem CID 102243752) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
PubChem CID102243752
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
SMILESC=C1C(C)(C)CCC[C@]1(C)CC(=O)CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-19-14(18)10-13(17)11-16(5)9-7-8-15(3,4)12(16)2/h2,6-11H2,1,3-5H3/t16-/m1/s1
InChIKeyQBUOYYFITAQSCG-MRXNPFEDSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate with MolForge

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
CID 134853347
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
Diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
CID 101426456
Ethyl 2-(2-butylidene-1,3,3-trimethylcyclohexyl)-acetate
CID 129853512
Ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
CID 10375439
ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate
CID 10697444
ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate
CID 10713787
Methyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11063349
ethyl (1S)-1-allyl-2-oxo-cyclohexanecarboxylate
CID 11074660

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate?
The IUPAC name of ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate (CID 102243752) is ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate?
The canonical SMILES for ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate is C=C1C(C)(C)CCC[C@]1(C)CC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate?
The InChIKey is QBUOYYFITAQSCG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-14(18)10-13(17)11-16(5)9-7-8-15(3,4)12(16)2/h2,6-11H2,1,3-5H3/t16-/m1/s1.
What are the key properties of ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate?
ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate has a molecular weight of 266.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate is sourced from PubChem (CID 102243752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).