(4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

C14H18O2 — CID 71681245

IUPAC(4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC(=O)C1=CC2=C(C)C(=O)CC[C@@]2(C)CC1
InChIInChI=1S/C14H18O2/c1-9-12-8-11(10(2)15)4-6-14(12,3)7-5-13(9)16/h8H,4-7H2,1-3H3/t14-/m1/s1
InChIKeyVGNDVIXJJLLSAH-CQSZACIVSA-N
MW218.30 g/mol
LogP2.98
Rot. Bonds1

About (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

(4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 71681245) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID71681245
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC(=O)C1=CC2=C(C)C(=O)CC[C@@]2(C)CC1
InChIInChI=1S/C14H18O2/c1-9-12-8-11(10(2)15)4-6-14(12,3)7-5-13(9)16/h8H,4-7H2,1-3H3/t14-/m1/s1
InChIKeyVGNDVIXJJLLSAH-CQSZACIVSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (CID 71681245) is (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is CC(=O)C1=CC2=C(C)C(=O)CC[C@@]2(C)CC1.
What is the InChIKey of (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is VGNDVIXJJLLSAH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-12-8-11(10(2)15)4-6-14(12,3)7-5-13(9)16/h8H,4-7H2,1-3H3/t14-/m1/s1.
What are the key properties of (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
(4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 71681245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).