(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C19H34O3 — CID 11544105

IUPAC(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1CCCC
InChIInChI=1S/C19H34O3/c1-3-5-7-9-16-15(8-6-4-2)17-13(11-20)10-14(12-21)18(17)19(16)22/h13-18,20-21H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyKHIGUBIFQVUKNS-YPLQCARHSA-N
MW310.48 g/mol
LogP3.43
Rot. Bonds9

About (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 11544105) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID11544105
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1CCCC
InChIInChI=1S/C19H34O3/c1-3-5-7-9-16-15(8-6-4-2)17-13(11-20)10-14(12-21)18(17)19(16)22/h13-18,20-21H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyKHIGUBIFQVUKNS-YPLQCARHSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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

5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 142663931
[(1S,2S)-2-octylcyclopropyl]methanol
CID 121360287
trans-(1S,2S)-1-butyl-2-pentylcyclopropane
CID 91692463
2-[(1S,2S)-2-hexylcyclopropyl]ethanol
CID 71388478
2-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]ethanol
CID 139967956
5-[(1R,2S)-2-decylcyclopropyl]pentan-1-ol
CID 10923562
1-hexyl-2-undecylcyclopropane
CID 58049498
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146
1,2-dioctylcyclopropane
CID 21337627
9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172773786
4-hydroxy-3-pentylpyrrolidin-2-one
CID 67824798
1-propyl-2-undecylcyclopropane
CID 123636027

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 11544105) is (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CCCCC[C@@H]1C(=O)[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@H]1CCCC.
What is the InChIKey of (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is KHIGUBIFQVUKNS-YPLQCARHSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-5-7-9-16-15(8-6-4-2)17-13(11-20)10-14(12-21)18(17)19(16)22/h13-18,20-21H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 310.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 11544105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).