3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene

C21H38 — CID 123648458

IUPAC3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
SMILESC=C1CCCC2(C)C(C(C)CCCC(C)(C)C)CCC12C
InChIInChI=1S/C21H38/c1-16(10-8-13-19(3,4)5)18-12-15-20(6)17(2)11-9-14-21(18,20)7/h16,18H,2,8-15H2,1,3-7H3
InChIKeyYDHJQZNFEBJKEI-UHFFFAOYSA-N
MW290.53 g/mol
LogP7.00
Rot. Bonds4

About 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene

3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene (PubChem CID 123648458) has the molecular formula C21H38 and a molecular weight of 290.53 g/mol. Its IUPAC name is 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene.

Molecular Properties

Compound Name3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
PubChem CID123648458
Molecular FormulaC21H38
Molecular Weight290.53 g/mol
Exact Mass290.30
IUPAC Name3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
SMILESC=C1CCCC2(C)C(C(C)CCCC(C)(C)C)CCC12C
InChIInChI=1S/C21H38/c1-16(10-8-13-19(3,4)5)18-12-15-20(6)17(2)11-9-14-21(18,20)7/h16,18H,2,8-15H2,1,3-7H3
InChIKeyYDHJQZNFEBJKEI-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.53
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene with MolForge

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Related Compounds

5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 123873101
(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
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 166640076
(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 143097338
(4E)-1-(6,6-dimethylheptan-2-yl)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 21337516
(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59099443
(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
CID 142040575
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-iodo-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22209603
2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid
CID 91138235
(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

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
The IUPAC name of 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene (CID 123648458) is 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene.
What is the SMILES notation for 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
The canonical SMILES for 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene is C=C1CCCC2(C)C(C(C)CCCC(C)(C)C)CCC12C.
What is the InChIKey of 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
The InChIKey is YDHJQZNFEBJKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-16(10-8-13-19(3,4)5)18-12-15-20(6)17(2)11-9-14-21(18,20)7/h16,18H,2,8-15H2,1,3-7H3.
What are the key properties of 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene has a molecular weight of 290.53 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene is sourced from PubChem (CID 123648458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).