(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one

C18H22O — CID 100920332

IUPAC(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
SMILESCCCCCCC1=C2c3ccccc3C[C@H]2CC1=O
InChIInChI=1S/C18H22O/c1-2-3-4-5-10-16-17(19)12-14-11-13-8-6-7-9-15(13)18(14)16/h6-9,14H,2-5,10-12H2,1H3/t14-/m0/s1
InChIKeyZSNHGQAAURZLSJ-AWEZNQCLSA-N
MW254.37 g/mol
LogP4.56
Rot. Bonds5

About (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one

(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one (PubChem CID 100920332) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one.

Molecular Properties

Compound Name(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
PubChem CID100920332
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
SMILESCCCCCCC1=C2c3ccccc3C[C@H]2CC1=O
InChIInChI=1S/C18H22O/c1-2-3-4-5-10-16-17(19)12-14-11-13-8-6-7-9-15(13)18(14)16/h6-9,14H,2-5,10-12H2,1H3/t14-/m0/s1
InChIKeyZSNHGQAAURZLSJ-AWEZNQCLSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-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

(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
9H-fluorene;henicosane
CID 174789372
2-methyl-3-pentyl-3,4-dihydro-2H-naphthalen-1-one
CID 161415157
2-pentylsulfinyl-2,3-dihydroinden-1-one
CID 66655048
2-(4-methylphenyl)-3-octyl-1H-indene
CID 21095685
9H-fluorene;nonylbenzene
CID 161236553
(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 102124555
9-cyclopenta-1,3-dien-1-yl-5-pentyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58673307
9-(3-ethylphenyl)-5-pentyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58674129
(E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one
CID 174634339
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
The IUPAC name of (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one (CID 100920332) is (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one.
What is the SMILES notation for (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
The canonical SMILES for (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one is CCCCCCC1=C2c3ccccc3C[C@H]2CC1=O.
What is the InChIKey of (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
The InChIKey is ZSNHGQAAURZLSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22O/c1-2-3-4-5-10-16-17(19)12-14-11-13-8-6-7-9-15(13)18(14)16/h6-9,14H,2-5,10-12H2,1H3/t14-/m0/s1.
What are the key properties of (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one has a molecular weight of 254.37 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one is sourced from PubChem (CID 100920332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).