1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

C19H34O — CID 77425892

IUPAC1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCCCC(C)(C)C1CCC2(C)C(C(C)=O)CCC2C1C
InChIInChI=1S/C19H34O/c1-7-11-18(4,5)15-10-12-19(6)16(13(15)2)8-9-17(19)14(3)20/h13,15-17H,7-12H2,1-6H3
InChIKeyRXLZYQUWGNSUTO-UHFFFAOYSA-N
MW278.48 g/mol
LogP5.48
Rot. Bonds4

About 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (PubChem CID 77425892) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

Molecular Properties

Compound Name1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
PubChem CID77425892
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCCCC(C)(C)C1CCC2(C)C(C(C)=O)CCC2C1C
InChIInChI=1S/C19H34O/c1-7-11-18(4,5)15-10-12-19(6)16(13(15)2)8-9-17(19)14(3)20/h13,15-17H,7-12H2,1-6H3
InChIKeyRXLZYQUWGNSUTO-UHFFFAOYSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone with MolForge

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Related Compounds

1,2,5,8a-tetramethyl-6-(2-methylpentan-2-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 123235096
1-[(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 96844011
1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11035016
(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 125027777
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
1-[(5R,8S,9S,10S,13S,14S,17S)-1,2-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67244709
1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen
CID 171642518
1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
CID 142259635
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
5-methyl-2-(2-methylpentan-2-yl)cyclohexan-1-ol
CID 64766519
1-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065115
1-[(3S,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11438988

Frequently Asked Questions

What is the IUPAC name of 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The IUPAC name of 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (CID 77425892) is 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.
What is the SMILES notation for 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The canonical SMILES for 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is CCCC(C)(C)C1CCC2(C)C(C(C)=O)CCC2C1C.
What is the InChIKey of 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The InChIKey is RXLZYQUWGNSUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-7-11-18(4,5)15-10-12-19(6)16(13(15)2)8-9-17(19)14(3)20/h13,15-17H,7-12H2,1-6H3.
What are the key properties of 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone has a molecular weight of 278.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 77425892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).