1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane

C13H24O — CID 142927693

IUPAC1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
SMILESCC.CC1CCC2C(=O)CCCC12C
InChIInChI=1S/C11H18O.C2H6/c1-8-5-6-9-10(12)4-3-7-11(8,9)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyPNTSMVXGPREINZ-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.82
Rot. Bonds

About 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane

1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (PubChem CID 142927693) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.

Molecular Properties

Compound Name1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
PubChem CID142927693
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
SMILESCC.CC1CCC2C(=O)CCCC12C
InChIInChI=1S/C11H18O.C2H6/c1-8-5-6-9-10(12)4-3-7-11(8,9)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyPNTSMVXGPREINZ-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
The IUPAC name of 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (CID 142927693) is 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.
What is the SMILES notation for 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
The canonical SMILES for 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is CC.CC1CCC2C(=O)CCCC12C.
What is the InChIKey of 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
The InChIKey is PNTSMVXGPREINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O.C2H6/c1-8-5-6-9-10(12)4-3-7-11(8,9)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3.
What are the key properties of 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane has a molecular weight of 196.33 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is sourced from PubChem (CID 142927693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).