cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one

C13H22O — CID 102312000

IUPACcis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
SMILESC=CCC[C@@]1(C)CC(=O)C[C@@H]1C(C)C
InChIInChI=1S/C13H22O/c1-5-6-7-13(4)9-11(14)8-12(13)10(2)3/h5,10,12H,1,6-9H2,2-4H3/t12-,13+/m1/s1
InChIKeyAMAHZENRTMPQRX-OLZOCXBDSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds4

About cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one

cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one (PubChem CID 102312000) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
PubChem CID102312000
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Namecis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
SMILESC=CCC[C@@]1(C)CC(=O)C[C@@H]1C(C)C
InChIInChI=1S/C13H22O/c1-5-6-7-13(4)9-11(14)8-12(13)10(2)3/h5,10,12H,1,6-9H2,2-4H3/t12-,13+/m1/s1
InChIKeyAMAHZENRTMPQRX-OLZOCXBDSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one?
The IUPAC name of cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one (CID 102312000) is cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one.
What is the SMILES notation for cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one?
The canonical SMILES for cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one is C=CCC[C@@]1(C)CC(=O)C[C@@H]1C(C)C.
What is the InChIKey of cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one?
The InChIKey is AMAHZENRTMPQRX-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22O/c1-5-6-7-13(4)9-11(14)8-12(13)10(2)3/h5,10,12H,1,6-9H2,2-4H3/t12-,13+/m1/s1.
What are the key properties of cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one?
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one is sourced from PubChem (CID 102312000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).