4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione

C17H28O2 — CID 90749747

IUPAC4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
SMILESCC(C)C(C)C1CC2(C)C(C)CCCC2C(=O)C1=O
InChIInChI=1S/C17H28O2/c1-10(2)12(4)13-9-17(5)11(3)7-6-8-14(17)16(19)15(13)18/h10-14H,6-9H2,1-5H3
InChIKeyKKSPNWQKFWMQLS-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.88
Rot. Bonds2

About 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione

4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione (PubChem CID 90749747) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione.

Molecular Properties

Compound Name4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
PubChem CID90749747
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
SMILESCC(C)C(C)C1CC2(C)C(C)CCCC2C(=O)C1=O
InChIInChI=1S/C17H28O2/c1-10(2)12(4)13-9-17(5)11(3)7-6-8-14(17)16(19)15(13)18/h10-14H,6-9H2,1-5H3
InChIKeyKKSPNWQKFWMQLS-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione 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

(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
CID 91138214
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
CID 156581651
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587154
2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 78173225
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 10857527
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
CID 162402473
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 162987530
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693

Frequently Asked Questions

What is the IUPAC name of 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
The IUPAC name of 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione (CID 90749747) is 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione.
What is the SMILES notation for 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
The canonical SMILES for 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione is CC(C)C(C)C1CC2(C)C(C)CCCC2C(=O)C1=O.
What is the InChIKey of 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
The InChIKey is KKSPNWQKFWMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)12(4)13-9-17(5)11(3)7-6-8-14(17)16(19)15(13)18/h10-14H,6-9H2,1-5H3.
What are the key properties of 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione has a molecular weight of 264.41 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione is sourced from PubChem (CID 90749747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).