1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione

C20H32O2 — CID 90830830

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione
SMILESCC1CC(C)CC(C(=O)C(=O)C2CCC3CCCCC3C2)C1
InChIInChI=1S/C20H32O2/c1-13-9-14(2)11-18(10-13)20(22)19(21)17-8-7-15-5-3-4-6-16(15)12-17/h13-18H,3-12H2,1-2H3
InChIKeyUNSWJNYQTVGSGW-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.80
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione (PubChem CID 90830830) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione
PubChem CID90830830
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione
SMILESCC1CC(C)CC(C(=O)C(=O)C2CCC3CCCCC3C2)C1
InChIInChI=1S/C20H32O2/c1-13-9-14(2)11-18(10-13)20(22)19(21)17-8-7-15-5-3-4-6-16(15)12-17/h13-18H,3-12H2,1-2H3
InChIKeyUNSWJNYQTVGSGW-UHFFFAOYSA-N
XLogP4.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.80
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'}

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
CID 114962133
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(cyclohexyl)methanone
CID 114962205
potassium;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;cyclobutane;cyclopentane
CID 142046655
2-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90735344
1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one
CID 70870211
1,5-di(cyclooctyl)-3-methylcyclooctane
CID 123162765
2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid
CID 164990129
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-ethylcyclohexyl)methanone
CID 114975947
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
CID 115780574
5-cyclohexyl-1,3-dimethyl-9-(4-methylcyclohexyl)cyclotridecane
CID 58552401

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione (CID 90830830) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione is CC1CC(C)CC(C(=O)C(=O)C2CCC3CCCCC3C2)C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione?
The InChIKey is UNSWJNYQTVGSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-13-9-14(2)11-18(10-13)20(22)19(21)17-8-7-15-5-3-4-6-16(15)12-17/h13-18H,3-12H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione has a molecular weight of 304.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione is sourced from PubChem (CID 90830830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).