1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C20H34O — CID 90981406

IUPAC1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC=C(CCCC(C)(C)C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H34O/c1-6-15(9-7-13-19(2,3)4)16-11-12-17-18(21)10-8-14-20(16,17)5/h6,16-17H,7-14H2,1-5H3
InChIKeyMSTMEZUUMZRCBW-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.93
Rot. Bonds4

About 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 90981406) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID90981406
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC=C(CCCC(C)(C)C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H34O/c1-6-15(9-7-13-19(2,3)4)16-11-12-17-18(21)10-8-14-20(16,17)5/h6,16-17H,7-14H2,1-5H3
InChIKeyMSTMEZUUMZRCBW-UHFFFAOYSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(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-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143647415
(1R,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647537
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765
(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71051330
(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70880092
1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143183578
(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

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 90981406) is 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC=C(CCCC(C)(C)C)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is MSTMEZUUMZRCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-6-15(9-7-13-19(2,3)4)16-11-12-17-18(21)10-8-14-20(16,17)5/h6,16-17H,7-14H2,1-5H3.
What are the key properties of 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 290.49 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 90981406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).