(3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one

C20H34O — CID 10913288

IUPAC(3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one
SMILESCCCCCCCC[C@H]1CC/C2=C/CCCCCC(=O)[C@@H]21
InChIInChI=1S/C20H34O/c1-2-3-4-5-6-9-12-17-15-16-18-13-10-7-8-11-14-19(21)20(17)18/h13,17,20H,2-12,14-16H2,1H3/b18-13-/t17-,20+/m0/s1
InChIKeyDQGUEMBFUDKQDT-IQEDVODTSA-N
MW290.49 g/mol
LogP6.22
Rot. Bonds7

About (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one

(3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one (PubChem CID 10913288) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one.

Molecular Properties

Compound Name(3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one
PubChem CID10913288
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one
SMILESCCCCCCCC[C@H]1CC/C2=C/CCCCCC(=O)[C@@H]21
InChIInChI=1S/C20H34O/c1-2-3-4-5-6-9-12-17-15-16-18-13-10-7-8-11-14-19(21)20(17)18/h13,17,20H,2-12,14-16H2,1H3/b18-13-/t17-,20+/m0/s1
InChIKeyDQGUEMBFUDKQDT-IQEDVODTSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-nonylcyclododecan-1-one
CID 14296722
2-octylcyclohexane-1,3-dione
CID 102322610
2-decylcyclopentan-1-one
CID 12823821
(2R)-2-pentylcyclohexan-1-one
CID 86310435
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
trans-(2S,3R)-3-butyl-2-methylcyclopentan-1-one
CID 124509063
6-decylcyclododecan-1-one
CID 21490531
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
CID 134968216
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
1-heptyl-2-pentylcyclopentane
CID 102061725
1,2-diheptylcyclopentane
CID 102061720

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
The IUPAC name of (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one (CID 10913288) is (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one.
What is the SMILES notation for (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
The canonical SMILES for (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one is CCCCCCCC[C@H]1CC/C2=C/CCCCCC(=O)[C@@H]21.
What is the InChIKey of (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
The InChIKey is DQGUEMBFUDKQDT-IQEDVODTSA-N. The full InChI is InChI=1S/C20H34O/c1-2-3-4-5-6-9-12-17-15-16-18-13-10-7-8-11-14-19(21)20(17)18/h13,17,20H,2-12,14-16H2,1H3/b18-13-/t17-,20+/m0/s1.
What are the key properties of (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
(3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one has a molecular weight of 290.49 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,10Z)-3-octyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one is sourced from PubChem (CID 10913288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).