3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one

C16H24O — CID 70519484

IUPAC3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one
SMILESO=C(C=CC1CCC2CCCC12)C1CCCC1
InChIInChI=1S/C16H24O/c17-16(14-4-1-2-5-14)11-10-13-9-8-12-6-3-7-15(12)13/h10-15H,1-9H2
InChIKeyYSODDIARVFGAEX-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.13
Rot. Bonds3

About 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one

3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one (PubChem CID 70519484) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one
PubChem CID70519484
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one
SMILESO=C(C=CC1CCC2CCCC12)C1CCCC1
InChIInChI=1S/C16H24O/c17-16(14-4-1-2-5-14)11-10-13-9-8-12-6-3-7-15(12)13/h10-15H,1-9H2
InChIKeyYSODDIARVFGAEX-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-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

Related Compounds

1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde
CID 89125684
1-cyclohexyl-3-hydroxyprop-2-en-1-one
CID 76951494
sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate
CID 76951495
1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 57184161
(E)-1-cyclobutyl-3-(dimethylamino)prop-2-en-1-one
CID 131242801
2-cyclopentyl-2-oxoacetaldehyde
CID 21413208
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495215
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione
CID 90919101
(E)-1-cyclohexylpent-2-en-1-one
CID 88674755
(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one?
The IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one (CID 70519484) is 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one.
What is the SMILES notation for 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one?
The canonical SMILES for 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one is O=C(C=CC1CCC2CCCC12)C1CCCC1.
What is the InChIKey of 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one?
The InChIKey is YSODDIARVFGAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c17-16(14-4-1-2-5-14)11-10-13-9-8-12-6-3-7-15(12)13/h10-15H,1-9H2.
What are the key properties of 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one?
3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-1-cyclopentylprop-2-en-1-one is sourced from PubChem (CID 70519484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).