trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate

C14H22O3 — CID 101410563

IUPACtrans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate
SMILESC=C1CCCC[C@@H](CC)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-5-12-9-7-6-8-10(2)14(12,11(3)15)13(16)17-4/h12H,2,5-9H2,1,3-4H3/t12-,14-/m1/s1
InChIKeyWALYAWSZYCDRAL-TZMCWYRMSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds3

About trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate

trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate (PubChem CID 101410563) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate
PubChem CID101410563
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametrans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate
SMILESC=C1CCCC[C@@H](CC)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-5-12-9-7-6-8-10(2)14(12,11(3)15)13(16)17-4/h12H,2,5-9H2,1,3-4H3/t12-,14-/m1/s1
InChIKeyWALYAWSZYCDRAL-TZMCWYRMSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
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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Related Compounds

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methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (1S)-1-carbamoyl-2-methylidenecyclopentane-1-carboxylate
CID 130942720
trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate
CID 100946013
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815
methyl 1-[[cyclopentyl(methyl)amino]methyl]cyclobutane-1-carboxylate
CID 115247275
methyl 2-ethylspiro[2.5]octane-6-carboxylate
CID 141349397
dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 102208222
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate (CID 101410563) is trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate is C=C1CCCC[C@@H](CC)[C@@]1(C(C)=O)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate?
The InChIKey is WALYAWSZYCDRAL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-12-9-7-6-8-10(2)14(12,11(3)15)13(16)17-4/h12H,2,5-9H2,1,3-4H3/t12-,14-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate?
trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate is sourced from PubChem (CID 101410563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).