propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate

C14H22O3 — CID 134966619

IUPACpropan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
SMILESC=C1CCCCC[C@@]1(C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C14H22O3/c1-10(2)17-13(16)14(12(4)15)9-7-5-6-8-11(14)3/h10H,3,5-9H2,1-2,4H3/t14-/m1/s1
InChIKeyBPQDYQGTUOVNER-CQSZACIVSA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds3

About propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate

propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate (PubChem CID 134966619) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
PubChem CID134966619
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namepropan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
SMILESC=C1CCCCC[C@@]1(C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C14H22O3/c1-10(2)17-13(16)14(12(4)15)9-7-5-6-8-11(14)3/h10H,3,5-9H2,1-2,4H3/t14-/m1/s1
InChIKeyBPQDYQGTUOVNER-CQSZACIVSA-N
XLogP3.03
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 ≤ 53.03
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 propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
The IUPAC name of propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate (CID 134966619) is propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
The canonical SMILES for propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate is C=C1CCCCC[C@@]1(C(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
The InChIKey is BPQDYQGTUOVNER-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)17-13(16)14(12(4)15)9-7-5-6-8-11(14)3/h10H,3,5-9H2,1-2,4H3/t14-/m1/s1.
What are the key properties of propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate is sourced from PubChem (CID 134966619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).