(4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

C14H18O2 — CID 102117186

IUPAC(4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESCC(=O)C1=C2C=C(C)CC[C@H]2[C@H](C)CC1=O
InChIInChI=1S/C14H18O2/c1-8-4-5-11-9(2)7-13(16)14(10(3)15)12(11)6-8/h6,9,11H,4-5,7H2,1-3H3/t9-,11+/m1/s1
InChIKeyJGGPAEFEKFAXSS-KOLCDFICSA-N
MW218.30 g/mol
LogP2.84
Rot. Bonds1

About (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

(4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (PubChem CID 102117186) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
PubChem CID102117186
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESCC(=O)C1=C2C=C(C)CC[C@H]2[C@H](C)CC1=O
InChIInChI=1S/C14H18O2/c1-8-4-5-11-9(2)7-13(16)14(10(3)15)12(11)6-8/h6,9,11H,4-5,7H2,1-3H3/t9-,11+/m1/s1
InChIKeyJGGPAEFEKFAXSS-KOLCDFICSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 1268142
(+-)-Piperitone
CID 6987
Piperitone, L-
CID 107561
7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
CID 61935
(+)-Piperitone
CID 61362
Dehydrofukinone
CID 177072
beta-Turmerone
CID 196216
alpha-Turmerone
CID 14632996
Carvenone
CID 10363
Eremophilone
CID 21591457
alpha-Vetivone
CID 442405
Nookatone
CID 20797

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (CID 102117186) is (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is CC(=O)C1=C2C=C(C)CC[C@H]2[C@H](C)CC1=O.
What is the InChIKey of (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The InChIKey is JGGPAEFEKFAXSS-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-4-5-11-9(2)7-13(16)14(10(3)15)12(11)6-8/h6,9,11H,4-5,7H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
(4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 102117186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).