cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate

C13H22O2 — CID 22214630

IUPACcis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
SMILESC=C1C[C@H](C(=O)OC)C[C@H]1CCCCC
InChIInChI=1S/C13H22O2/c1-4-5-6-7-11-9-12(8-10(11)2)13(14)15-3/h11-12H,2,4-9H2,1,3H3/t11-,12+/m1/s1
InChIKeyZYKGQUZFDBKMFU-NEPJUHHUSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds5

About cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate

cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate (PubChem CID 22214630) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
PubChem CID22214630
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namecis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
SMILESC=C1C[C@H](C(=O)OC)C[C@H]1CCCCC
InChIInChI=1S/C13H22O2/c1-4-5-6-7-11-9-12(8-10(11)2)13(14)15-3/h11-12H,2,4-9H2,1,3H3/t11-,12+/m1/s1
InChIKeyZYKGQUZFDBKMFU-NEPJUHHUSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate (CID 22214630) is cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate is C=C1C[C@H](C(=O)OC)C[C@H]1CCCCC.
What is the InChIKey of cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate?
The InChIKey is ZYKGQUZFDBKMFU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-11-9-12(8-10(11)2)13(14)15-3/h11-12H,2,4-9H2,1,3H3/t11-,12+/m1/s1.
What are the key properties of cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate?
cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate is sourced from PubChem (CID 22214630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).