[(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C18H24O3 — CID 102292002

IUPAC[(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)=C1C(=O)[C@H]2C=CCC[C@H]2C=C1OC(=O)C(C)(C)C
InChIInChI=1S/C18H24O3/c1-11(2)15-14(21-17(20)18(3,4)5)10-12-8-6-7-9-13(12)16(15)19/h7,9-10,12-13H,6,8H2,1-5H3/t12-,13-/m0/s1
InChIKeyZJKAEGASPGAFFD-STQMWFEESA-N
MW288.39 g/mol
LogP3.96
Rot. Bonds1

About [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 102292002) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID102292002
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)=C1C(=O)[C@H]2C=CCC[C@H]2C=C1OC(=O)C(C)(C)C
InChIInChI=1S/C18H24O3/c1-11(2)15-14(21-17(20)18(3,4)5)10-12-8-6-7-9-13(12)16(15)19/h7,9-10,12-13H,6,8H2,1-5H3/t12-,13-/m0/s1
InChIKeyZJKAEGASPGAFFD-STQMWFEESA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-
CID 15699298
7-Hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione
CID 166636302
(4aR,5S)-3,4a-Dimethyl-2-oxo-2,4,4a,5,6,7-hexahydro-naphtho[2,3-b]furan-5-carboxylic acid
CID 477028
(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 10059741
(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one
CID 16104919
3,8a-dimethyl-5-methylidene-4a,6-dihydro-4H-benzo[f][1]benzofuran-2-one
CID 78384773
(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
CID 162801011
[(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
CID 163091963
6-fluoro-2-methyl-2-propan-2-yl-5,6-dihydro-3H-chromen-4-one
CID 139642662
3,7-Dimethyl-5,6,7,8-tetrahydroisochromen-1-one
CID 122378222
7,7-Dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione
CID 134856157
3,4-Dihydro-4,5,7-trimethyl-2-chromanone
CID 172645661

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 102292002) is [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)=C1C(=O)[C@H]2C=CCC[C@H]2C=C1OC(=O)C(C)(C)C.
What is the InChIKey of [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is ZJKAEGASPGAFFD-STQMWFEESA-N. The full InChI is InChI=1S/C18H24O3/c1-11(2)15-14(21-17(20)18(3,4)5)10-12-8-6-7-9-13(12)16(15)19/h7,9-10,12-13H,6,8H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
[(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 288.39 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-oxo-3-propan-2-ylidene-4a,7,8,8a-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102292002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).