cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one

C14H22O — CID 134966261

IUPACcis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one
SMILESC#CC[C@]1(C)C(=O)CC[C@H]1CCCCC
InChIInChI=1S/C14H22O/c1-4-6-7-8-12-9-10-13(15)14(12,3)11-5-2/h2,12H,4,6-11H2,1,3H3/t12-,14+/m1/s1
InChIKeyLYNVPPQKSGCIDM-OCCSQVGLSA-N
MW206.33 g/mol
LogP3.58
Rot. Bonds5

About cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one

cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one (PubChem CID 134966261) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one
PubChem CID134966261
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Namecis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one
SMILESC#CC[C@]1(C)C(=O)CC[C@H]1CCCCC
InChIInChI=1S/C14H22O/c1-4-6-7-8-12-9-10-13(15)14(12,3)11-5-2/h2,12H,4,6-11H2,1,3H3/t12-,14+/m1/s1
InChIKeyLYNVPPQKSGCIDM-OCCSQVGLSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one?
The IUPAC name of cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one (CID 134966261) is cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one is C#CC[C@]1(C)C(=O)CC[C@H]1CCCCC.
What is the InChIKey of cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one?
The InChIKey is LYNVPPQKSGCIDM-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H22O/c1-4-6-7-8-12-9-10-13(15)14(12,3)11-5-2/h2,12H,4,6-11H2,1,3H3/t12-,14+/m1/s1.
What are the key properties of cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one?
cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one is sourced from PubChem (CID 134966261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).