1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C19H34O3 — CID 77399219

IUPAC1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(O)(CC)CCOC(C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C19H34O3/c1-5-19(21,6-2)12-13-22-14(3)15-9-10-16-17(20)8-7-11-18(15,16)4/h14-16,21H,5-13H2,1-4H3
InChIKeyHHUXGLJGJAHTJY-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.12
Rot. Bonds7

About 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 77399219) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID77399219
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(O)(CC)CCOC(C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C19H34O3/c1-5-19(21,6-2)12-13-22-14(3)15-9-10-16-17(20)8-7-11-18(15,16)4/h14-16,21H,5-13H2,1-4H3
InChIKeyHHUXGLJGJAHTJY-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 122525234
1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 18736975
(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57111588
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
ethyl (2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57064472
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 77399219) is 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(O)(CC)CCOC(C)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is HHUXGLJGJAHTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-5-19(21,6-2)12-13-22-14(3)15-9-10-16-17(20)8-7-11-18(15,16)4/h14-16,21H,5-13H2,1-4H3.
What are the key properties of 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 310.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 77399219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).