5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O3 — CID 68968036

IUPAC5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCCC(C3OCCO3)C2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-11-4-3-5-12(14-17-8-9-18-14)15(11,2)7-6-13(10)16/h12,14H,3-9H2,1-2H3
InChIKeyPGTXMNVIOWPHOQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.85
Rot. Bonds1

About 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 68968036) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID68968036
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCCC(C3OCCO3)C2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-11-4-3-5-12(14-17-8-9-18-14)15(11,2)7-6-13(10)16/h12,14H,3-9H2,1-2H3
InChIKeyPGTXMNVIOWPHOQ-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 68968036) is 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CCCC(C3OCCO3)C2(C)CCC1=O.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is PGTXMNVIOWPHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-11-4-3-5-12(14-17-8-9-18-14)15(11,2)7-6-13(10)16/h12,14H,3-9H2,1-2H3.
What are the key properties of 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 68968036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).